(2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C15H17NO5 — CID 18741174

IUPAC(2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C15H17NO5/c1-8(2)10(11(17)9-6-4-3-5-7-9)16-14(18)12-13(21-12)15(19)20/h3-8,10,12-13H,1-2H3,(H,16,18)(H,19,20)/t10-,12-,13-/m0/s1
InChIKeyQQZRKFIUBRWADZ-DRZSPHRISA-N
MW291.30 g/mol
LogP0.86
Rot. Bonds6

About (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 18741174) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID18741174
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C15H17NO5/c1-8(2)10(11(17)9-6-4-3-5-7-9)16-14(18)12-13(21-12)15(19)20/h3-8,10,12-13H,1-2H3,(H,16,18)(H,19,20)/t10-,12-,13-/m0/s1
InChIKeyQQZRKFIUBRWADZ-DRZSPHRISA-N
XLogP0.86
TPSA96.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 164938680
2-amino-N-[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]acetamide
CID 141277075
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid
CID 61136652
methyl (2S)-2-[[(2S,3S)-3-benzoyloxirane-2-carbonyl]amino]-4-methylpentanoate
CID 11961652
CID 173010882
CID 173010882
N-hydroxy-2-methyl-3-oxo-3-phenylpropanamide
CID 3725961
N-[3-methyl-1-(4-methylphenyl)-1-oxobutan-2-yl]acetamide
CID 85397560
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
(2S)-3-methyl-2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]butanoic acid
CID 102299586
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
CID 143352818

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 18741174) is (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid is CC(C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is QQZRKFIUBRWADZ-DRZSPHRISA-N. The full InChI is InChI=1S/C15H17NO5/c1-8(2)10(11(17)9-6-4-3-5-7-9)16-14(18)12-13(21-12)15(19)20/h3-8,10,12-13H,1-2H3,(H,16,18)(H,19,20)/t10-,12-,13-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 18741174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).