(2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid

C13H13N3O5 — CID 104964893

IUPAC(2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cnc2ccccn2c1=O)C(=O)O
InChIInChI=1S/C13H13N3O5/c1-7(17)10(13(20)21)15-11(18)8-6-14-9-4-2-3-5-16(9)12(8)19/h2-7,10,17H,1H3,(H,15,18)(H,20,21)/t7-,10+/m1/s1
InChIKeyXJLCOZYUYZEKSU-XCBNKYQSSA-N
MW291.26 g/mol
LogP-0.74
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid (PubChem CID 104964893) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid
PubChem CID104964893
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cnc2ccccn2c1=O)C(=O)O
InChIInChI=1S/C13H13N3O5/c1-7(17)10(13(20)21)15-11(18)8-6-14-9-4-2-3-5-16(9)12(8)19/h2-7,10,17H,1H3,(H,15,18)(H,20,21)/t7-,10+/m1/s1
InChIKeyXJLCOZYUYZEKSU-XCBNKYQSSA-N
XLogP-0.74
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

2-hydroxy-4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid
CID 107832706
(2S)-2-hydroxy-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]propanoic acid
CID 107833801
4-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 103856081
N-(1-naphthalen-2-ylethyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 16614690
4-oxo-N-[2-(propan-2-ylcarbamoylamino)phenyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 60555535
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 94173617
N-(3-aminobutyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 119499484
N-(2-methylpropoxy)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 115410125
N-[1-(2,4-dichlorophenyl)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 17459377
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
N-(4-hydroxy-2,2-dimethylpentyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 111480033
4-oxo-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 92582406

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid (CID 104964893) is (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)c1cnc2ccccn2c1=O)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid?
The InChIKey is XJLCOZYUYZEKSU-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7(17)10(13(20)21)15-11(18)8-6-14-9-4-2-3-5-16(9)12(8)19/h2-7,10,17H,1H3,(H,15,18)(H,20,21)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid has a molecular weight of 291.26 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104964893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).