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

C16H21N7O3 — CID 52945622

IUPAC(2S)-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-/m0/s1
InChIKeyAEKLXAWPQXZUFR-AWEZNQCLSA-N
MW359.39 g/mol
LogP-0.57
Rot. Bonds9

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

(2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 52945622) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID52945622
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name(2S)-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-/m0/s1
InChIKeyAEKLXAWPQXZUFR-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (CID 52945622) is (2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-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 (2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is AEKLXAWPQXZUFR-AWEZNQCLSA-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-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
(2S)-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 (2S)-2-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 52945622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).