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

C15H22N2O3 — CID 61200592

IUPAC2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(C)c(NC(=O)NC(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-9-6-7-10(2)11(8-9)16-14(20)17-12(13(18)19)15(3,4)5/h6-8,12H,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyDTTXBPZFNIVXAM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.92
Rot. Bonds3

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

2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61200592) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61200592
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(C)c(NC(=O)NC(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-9-6-7-10(2)11(8-9)16-14(20)17-12(13(18)19)15(3,4)5/h6-8,12H,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyDTTXBPZFNIVXAM-UHFFFAOYSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62538832
3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821167
(2S)-2-amino-N-(2,5-dimethylphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119669266
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61200592) is 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is Cc1ccc(C)c(NC(=O)NC(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is DTTXBPZFNIVXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9-6-7-10(2)11(8-9)16-14(20)17-12(13(18)19)15(3,4)5/h6-8,12H,1-5H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61200592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).