(2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid

C16H21N7O3 — CID 52948102

IUPAC(2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESNC(N)=NCCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIInChI=1S/C16H21N7O3/c17-16(18)19-8-4-7-12-9-23(22-21-12)10-13(24)20-14(15(25)26)11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,20,24)(H,25,26)(H4,17,18,19)/t14-/m1/s1
InChIKeyAEKLXAWPQXZUFR-CQSZACIVSA-N
MW359.39 g/mol
LogP-0.57
Rot. Bonds9

About (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid

(2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 52948102) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID52948102
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name(2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESNC(N)=NCCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIInChI=1S/C16H21N7O3/c17-16(18)19-8-4-7-12-9-23(22-21-12)10-13(24)20-14(15(25)26)11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,20,24)(H,25,26)(H4,17,18,19)/t14-/m1/s1
InChIKeyAEKLXAWPQXZUFR-CQSZACIVSA-N
XLogP-0.57
TPSA161.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
CID 71528757
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 49783020
(10S,13S,16S,19R)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
CID 89570499
(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 53355485
US10894807, ID P217
CID 71275624
US10894807, ID P065
CID 71275651
US10894807, ID P090
CID 89418071
(S)-3-[2-(4-Guanidinomethyl[1,2,3]triazol-1-yl)acetylamino]-3-phenylpropionic Acid
CID 52943199
(R)-3-(2-{4-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl][1,2,3]triazol-1-yl}acetylamino)-3-phenylpropionic Acid
CID 52943382
(S)-3-(2-{4-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl][1,2,3]triazol-1-yl}acetylamino)-3-phenylpropionic Acid
CID 52948941
(S)-3-{2-[4-(2-Guanidinoethyl)[1,2,3]triazol-1-yl]acetylamino}-3-phenylpropionic Acid
CID 52950165
(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid
CID 118732792

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (CID 52948102) is (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is NC(N)=NCCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1.
What is the InChIKey of (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is AEKLXAWPQXZUFR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N7O3/c17-16(18)19-8-4-7-12-9-23(22-21-12)10-13(24)20-14(15(25)26)11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,20,24)(H,25,26)(H4,17,18,19)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
(2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 359.39 g/mol, XLogP of -0.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 52948102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).