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

C14H17N7O3 — CID 52943199

IUPAC(2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESNC(N)=NCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIInChI=1S/C14H17N7O3/c15-14(16)17-6-10-7-21(20-19-10)8-11(22)18-12(13(23)24)9-4-2-1-3-5-9/h1-5,7,12H,6,8H2,(H,18,22)(H,23,24)(H4,15,16,17)/t12-/m1/s1
InChIKeyJHIRRNVEVAWYEG-GFCCVEGCSA-N
MW331.34 g/mol
LogP-1.01
Rot. Bonds7

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

(2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 52943199) has the molecular formula C14H17N7O3 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID52943199
Molecular FormulaC14H17N7O3
Molecular Weight331.34 g/mol
Exact Mass331.14
IUPAC Name(2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESNC(N)=NCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIInChI=1S/C14H17N7O3/c15-14(16)17-6-10-7-21(20-19-10)8-11(22)18-12(13(23)24)9-4-2-1-3-5-9/h1-5,7,12H,6,8H2,(H,18,22)(H,23,24)(H4,15,16,17)/t12-/m1/s1
InChIKeyJHIRRNVEVAWYEG-GFCCVEGCSA-N
XLogP-1.01
TPSA161.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 5-1.01
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 (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (CID 52943199) is (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is NC(N)=NCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1.
What is the InChIKey of (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is JHIRRNVEVAWYEG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17N7O3/c15-14(16)17-6-10-7-21(20-19-10)8-11(22)18-12(13(23)24)9-4-2-1-3-5-9/h1-5,7,12H,6,8H2,(H,18,22)(H,23,24)(H4,15,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
(2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 331.34 g/mol, XLogP of -1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[(diaminomethylideneamino)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 52943199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).