(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid

C13H15N3O3 — CID 137098060

IUPAC(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
SMILESCC(C)[C@H](Nc1nc2ccccc2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-7(2)10(12(18)19)15-13-14-9-6-4-3-5-8(9)11(17)16-13/h3-7,10H,1-2H3,(H,18,19)(H2,14,15,16,17)/t10-/m0/s1
InChIKeyBGABSVUUCONRIA-JTQLQIEISA-N
MW261.28 g/mol
LogP1.44
Rot. Bonds4

About (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid

(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid (PubChem CID 137098060) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
PubChem CID137098060
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
SMILESCC(C)[C@H](Nc1nc2ccccc2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-7(2)10(12(18)19)15-13-14-9-6-4-3-5-8(9)11(17)16-13/h3-7,10H,1-2H3,(H,18,19)(H2,14,15,16,17)/t10-/m0/s1
InChIKeyBGABSVUUCONRIA-JTQLQIEISA-N
XLogP1.44
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]pentanoic acid
CID 137098064
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide
CID 136784827
N-[4-[1-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 136580210
2-[1-(1,3-thiazol-2-yl)ethylamino]-3H-quinazolin-4-one
CID 167753419
2-(3,5-dimethylanilino)-3H-quinazolin-4-one
CID 135439663
2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]-3H-quinazolin-4-one
CID 136747997
(2R)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122050851
(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122049640
N,N-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264056
(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid (CID 137098060) is (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid is CC(C)[C@H](Nc1nc2ccccc2c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid?
The InChIKey is BGABSVUUCONRIA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7(2)10(12(18)19)15-13-14-9-6-4-3-5-8(9)11(17)16-13/h3-7,10H,1-2H3,(H,18,19)(H2,14,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid?
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid is sourced from PubChem (CID 137098060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).