(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid

C13H16N2O4 — CID 114004738

IUPAC(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
SMILESCc1cccc(CC(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-8-3-2-4-9(5-8)6-12(17)15-10(13(18)19)7-11(14)16/h2-5,10H,6-7H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyQPRKRBJOXGMVRA-SNVBAGLBSA-N
MW264.28 g/mol
LogP-0.02
Rot. Bonds6

About (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 114004738) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
PubChem CID114004738
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
SMILESCc1cccc(CC(=O)N[C@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-8-3-2-4-9(5-8)6-12(17)15-10(13(18)19)7-11(14)16/h2-5,10H,6-7H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyQPRKRBJOXGMVRA-SNVBAGLBSA-N
XLogP-0.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 62389938
(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63715216
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-(3-methylphenyl)acetamide
CID 62388540
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid (CID 114004738) is (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid is Cc1cccc(CC(=O)N[C@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is QPRKRBJOXGMVRA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-3-2-4-9(5-8)6-12(17)15-10(13(18)19)7-11(14)16/h2-5,10H,6-7H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 264.28 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 114004738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).