(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid

C15H18N2O5 — CID 119361799

IUPAC(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-8(2)5-11(15(20)21)17-14(19)9-3-4-10-12(6-9)22-7-13(18)16-10/h3-4,6,8,11H,5,7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyPPRPFLYGJDKECN-NSHDSACASA-N
MW306.32 g/mol
LogP1.25
Rot. Bonds5

About (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid

(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid (PubChem CID 119361799) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
PubChem CID119361799
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-8(2)5-11(15(20)21)17-14(19)9-3-4-10-12(6-9)22-7-13(18)16-10/h3-4,6,8,11H,5,7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyPPRPFLYGJDKECN-NSHDSACASA-N
XLogP1.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

4-methyl-2-[[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]pentanoic acid
CID 119253573
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
(2R)-4-methyl-2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]pentanoic acid
CID 102710687
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515
N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 95155914
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 125147633
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39968289
N-[(2R)-4-methyl-2-morpholin-4-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30751721
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
4-methyl-2-[(4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carbonyl)amino]pentanoic acid
CID 23855028

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid (CID 119361799) is (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid?
The InChIKey is PPRPFLYGJDKECN-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O5/c1-8(2)5-11(15(20)21)17-14(19)9-3-4-10-12(6-9)22-7-13(18)16-10/h3-4,6,8,11H,5,7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119361799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).