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

C15H22N2O3 — CID 78979220

IUPAC(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid
SMILESCc1ccccc1N(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)9-12(14(18)19)16-15(20)17(4)13-8-6-5-7-11(13)3/h5-8,10,12H,9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyOMLCMNXEOYUJDE-LBPRGKRZSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds5

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

(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid (PubChem CID 78979220) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid
PubChem CID78979220
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid
SMILESCc1ccccc1N(C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)9-12(14(18)19)16-15(20)17(4)13-8-6-5-7-11(13)3/h5-8,10,12H,9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyOMLCMNXEOYUJDE-LBPRGKRZSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717563
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62002126
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
(2R)-4-methyl-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 78976302
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]butanoic acid
CID 62002129
(2R)-2-[[ethyl-(2-methylphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80749854
5-(N,2-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 59823931
4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 62003259
2-[[[methyl-(2-methylphenyl)carbamoyl]amino]methyl]pentanoic acid
CID 65221593

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid (CID 78979220) is (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid is Cc1ccccc1N(C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid?
The InChIKey is OMLCMNXEOYUJDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)9-12(14(18)19)16-15(20)17(4)13-8-6-5-7-11(13)3/h5-8,10,12H,9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 78979220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).