439224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 14 15 15 16 13 30 11 13 8 11 20 10 16 23 14 16 15 28 29 9 13 17 10 18 19 14 12 15 21 22 26 24 25 27 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 4 9 13 17 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6.265 5.3139 7.9592 5.8492 9.3034 9.8034 2.4608 6.8002 7.5434 8.4944 5.106 4.155 7.0081 8.8034 3.4118 10.1124 6.6713 7.0548 7.8344 5.7202 3.6664 4.446 9.3034 3.9004 3.1207 8.439 10.7021 2 2.3318 6.3939 1.3044 0.9953 0.9442 -0.6519 -1.2908 0.248 0.0683 -0.3429 -1.012 -0.703 0.0172 -0.2918 0.6352 0.248 0.3773 -0.703 -0.9494 -1.3938 -1.5595 -1.2584 -0.6735 -0.8392 -1.9108 0.759 0.9247 0.7496 -0.8946 0.4832 -0.5382 1.9108 8 8 8 8 6 8 5 5 6 6 8 10 10 16 14 16 4 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 259 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B000000000000000000000000000000160000000000000000000000000018000001E00100800000828C196042D9816C99200A80115F77C0000802DB112A0015181B8700882681A40D9219440000C9602D04020BC11020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[(3-amino-1-oxopropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(3-aminopropanoylamino)-3-(1<I>H</I>-imidazol-5-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-azanylpropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CQOVPNPJLQNMDC-ZETCQYMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.10659032 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H14N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.10659032 16 1 1 0 0 0 0 0 1 -1