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

C14H20N2O3 — CID 113416485

IUPAC3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCc1cccc(NC(=O)NC(C)C(C)C(=O)O)c1C
InChIInChI=1S/C14H20N2O3/c1-8-6-5-7-12(9(8)2)16-14(19)15-11(4)10(3)13(17)18/h5-7,10-11H,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyKUDKRHQMUQTMQQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.53
Rot. Bonds4

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

3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 113416485) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID113416485
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCc1cccc(NC(=O)NC(C)C(C)C(=O)O)c1C
InChIInChI=1S/C14H20N2O3/c1-8-6-5-7-12(9(8)2)16-14(19)15-11(4)10(3)13(17)18/h5-7,10-11H,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyKUDKRHQMUQTMQQ-UHFFFAOYSA-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

2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
N-(2,3-dimethylphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51148374
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 944009
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
N-(2,3-dimethylphenyl)-2-(propan-2-ylcarbamoylamino)benzamide
CID 51216735
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
N,N'-bis(2,3-dimethylphenyl)-2-phenylpropanediamide
CID 3393245
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid (CID 113416485) is 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid is Cc1cccc(NC(=O)NC(C)C(C)C(=O)O)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is KUDKRHQMUQTMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8-6-5-7-12(9(8)2)16-14(19)15-11(4)10(3)13(17)18/h5-7,10-11H,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid?
3-[(2,3-dimethylphenyl)carbamoylamino]-2-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 3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 113416485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).