(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid

C16H21NO4 — CID 92922693

IUPAC(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESCc1ccc(C(=O)CCC(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-10(2)15(16(20)21)17-14(19)9-8-13(18)12-6-4-11(3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t15-/m1/s1
InChIKeySBAAYWWOGAVCES-OAHLLOKOSA-N
MW291.35 g/mol
LogP2.18
Rot. Bonds7

About (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid

(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 92922693) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
PubChem CID92922693
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESCc1ccc(C(=O)CCC(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-10(2)15(16(20)21)17-14(19)9-8-13(18)12-6-4-11(3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t15-/m1/s1
InChIKeySBAAYWWOGAVCES-OAHLLOKOSA-N
XLogP2.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 92925778
(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119359794
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 54494581
2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119360111
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 110295011
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
N-[1-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108796278
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid (CID 92922693) is (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid is Cc1ccc(C(=O)CCC(=O)N[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is SBAAYWWOGAVCES-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)15(16(20)21)17-14(19)9-8-13(18)12-6-4-11(3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 92922693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).