2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid

C9H15N5O4 — CID 113314121

IUPAC2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid
SMILESNCc1cn(CC(=O)NC(CCO)C(=O)O)nn1
InChIInChI=1S/C9H15N5O4/c10-3-6-4-14(13-12-6)5-8(16)11-7(1-2-15)9(17)18/h4,7,15H,1-3,5,10H2,(H,11,16)(H,17,18)
InChIKeyCATCNGPEJRXDDQ-UHFFFAOYSA-N
MW257.25 g/mol
LogP-2.31
Rot. Bonds7

About 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid

2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 113314121) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid
PubChem CID113314121
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid
SMILESNCc1cn(CC(=O)NC(CCO)C(=O)O)nn1
InChIInChI=1S/C9H15N5O4/c10-3-6-4-14(13-12-6)5-8(16)11-7(1-2-15)9(17)18/h4,7,15H,1-3,5,10H2,(H,11,16)(H,17,18)
InChIKeyCATCNGPEJRXDDQ-UHFFFAOYSA-N
XLogP-2.31
TPSA143.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
CID 113314112
2-[4-(aminomethyl)triazol-1-yl]-N-(1-hydroxy-3-methoxypropan-2-yl)acetamide
CID 106188363
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
2-[4-(aminomethyl)triazol-1-yl]-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 106161594
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 115459468
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methoxypentan-2-yl)acetamide
CID 113314205
3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid
CID 106109016
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-(3-methylphenyl)ethyl]acetamide
CID 115460197

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid (CID 113314121) is 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid is NCc1cn(CC(=O)NC(CCO)C(=O)O)nn1.
What is the InChIKey of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is CATCNGPEJRXDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c10-3-6-4-14(13-12-6)5-8(16)11-7(1-2-15)9(17)18/h4,7,15H,1-3,5,10H2,(H,11,16)(H,17,18).
What are the key properties of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid?
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 257.25 g/mol, XLogP of -2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 113314121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).