(2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

C9H13N5O4 — CID 28790276

IUPAC(2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C9H13N5O4/c10-7(15)5-6(9(17)18)12-8(16)1-3-14-4-2-11-13-14/h2,4,6H,1,3,5H2,(H2,10,15)(H,12,16)(H,17,18)/t6-/m1/s1
InChIKeyHIDPSJOGMJAAPR-ZCFIWIBFSA-N
MW255.23 g/mol
LogP-1.89
Rot. Bonds7

About (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

(2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 28790276) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
PubChem CID28790276
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name(2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C9H13N5O4/c10-7(15)5-6(9(17)18)12-8(16)1-3-14-4-2-11-13-14/h2,4,6H,1,3,5H2,(H2,10,15)(H,12,16)(H,17,18)/t6-/m1/s1
InChIKeyHIDPSJOGMJAAPR-ZCFIWIBFSA-N
XLogP-1.89
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (CID 28790276) is (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is NC(=O)C[C@@H](NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is HIDPSJOGMJAAPR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13N5O4/c10-7(15)5-6(9(17)18)12-8(16)1-3-14-4-2-11-13-14/h2,4,6H,1,3,5H2,(H2,10,15)(H,12,16)(H,17,18)/t6-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
(2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 255.23 g/mol, XLogP of -1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 28790276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).