(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid

C14H19N3O4 — CID 61191311

IUPAC(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1C
InChIInChI=1S/C14H19N3O4/c1-8-3-4-10(7-9(8)2)16-14(21)17-11(13(19)20)5-6-12(15)18/h3-4,7,11H,5-6H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t11-/m0/s1
InChIKeyHIDUXVNOQQQAHE-NSHDSACASA-N
MW293.32 g/mol
LogP1.14
Rot. Bonds6

About (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid (PubChem CID 61191311) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid
PubChem CID61191311
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1C
InChIInChI=1S/C14H19N3O4/c1-8-3-4-10(7-9(8)2)16-14(21)17-11(13(19)20)5-6-12(15)18/h3-4,7,11H,5-6H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t11-/m0/s1
InChIKeyHIDUXVNOQQQAHE-NSHDSACASA-N
XLogP1.14
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2S)-5-amino-2-[(3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61200031
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
(2R)-5-amino-2-[(4-methyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107830876
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid (CID 61191311) is (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid is Cc1ccc(NC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1C.
What is the InChIKey of (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid?
The InChIKey is HIDUXVNOQQQAHE-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-3-4-10(7-9(8)2)16-14(21)17-11(13(19)20)5-6-12(15)18/h3-4,7,11H,5-6H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t11-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 61191311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).