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

C15H19N7O3 — CID 52941929

IUPAC(2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESNC(N)=NCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIInChI=1S/C15H19N7O3/c16-15(17)18-7-6-11-8-22(21-20-11)9-12(23)19-13(14(24)25)10-4-2-1-3-5-10/h1-5,8,13H,6-7,9H2,(H,19,23)(H,24,25)(H4,16,17,18)/t13-/m0/s1
InChIKeyDNENLTQUXFRGJA-ZDUSSCGKSA-N
MW345.36 g/mol
LogP-0.96
Rot. Bonds8

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

(2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 52941929) has the molecular formula C15H19N7O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID52941929
Molecular FormulaC15H19N7O3
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC Name(2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESNC(N)=NCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIInChI=1S/C15H19N7O3/c16-15(17)18-7-6-11-8-22(21-20-11)9-12(23)19-13(14(24)25)10-4-2-1-3-5-10/h1-5,8,13H,6-7,9H2,(H,19,23)(H,24,25)(H4,16,17,18)/t13-/m0/s1
InChIKeyDNENLTQUXFRGJA-ZDUSSCGKSA-N
XLogP-0.96
TPSA161.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (CID 52941929) is (2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is NC(N)=NCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1.
What is the InChIKey of (2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is DNENLTQUXFRGJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N7O3/c16-15(17)18-7-6-11-8-22(21-20-11)9-12(23)19-13(14(24)25)10-4-2-1-3-5-10/h1-5,8,13H,6-7,9H2,(H,19,23)(H,24,25)(H4,16,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 345.36 g/mol, XLogP of -0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[2-(diaminomethylideneamino)ethyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 52941929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).