(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid

C13H17N3O4 — CID 63717563

IUPAC(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-8-5-3-4-6-10(8)16(2)13(20)15-9(12(18)19)7-11(14)17/h3-6,9H,7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t9-/m0/s1
InChIKeyNCSSHUXXYQAXDQ-VIFPVBQESA-N
MW279.30 g/mol
LogP0.47
Rot. Bonds5

About (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63717563) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID63717563
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-8-5-3-4-6-10(8)16(2)13(20)15-9(12(18)19)7-11(14)17/h3-6,9H,7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t9-/m0/s1
InChIKeyNCSSHUXXYQAXDQ-VIFPVBQESA-N
XLogP0.47
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63717377
(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid
CID 78979220
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61414780
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]butanoic acid
CID 62002129
(2R)-2-[[ethyl-(2-methylphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80749854
(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826008
(2S)-4-amino-2-[[ethyl-(4-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717562
(2R)-4-amino-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826195
5-(N,2-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 59823931
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 62003259

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid (CID 63717563) is (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid is Cc1ccccc1N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is NCSSHUXXYQAXDQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-5-3-4-6-10(8)16(2)13(20)15-9(12(18)19)7-11(14)17/h3-6,9H,7H2,1-2H3,(H2,14,17)(H,15,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63717563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).