(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid

C14H20N2O3 — CID 79010334

IUPAC(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(NC(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1
InChIKeyOYTAJXPYIJSESD-GFCCVEGCSA-N
MW264.32 g/mol
LogP2.53
Rot. Bonds4

About (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid

(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 79010334) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID79010334
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(NC(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1
InChIKeyOYTAJXPYIJSESD-GFCCVEGCSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 3567135
2-[(2,5-dimethylphenyl)carbamoylamino]-N-propylpropanamide
CID 47133143
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 79010334) is (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1ccc(C)c(NC(=O)N[C@@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is OYTAJXPYIJSESD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79010334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).