(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C14H19BrN2O3 — CID 103928212

IUPAC(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1cccc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-8-6-5-7-9(10(8)15)16-13(20)17-11(12(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyPXGGPIJLSBSHFR-NSHDSACASA-N
MW343.22 g/mol
LogP3.38
Rot. Bonds3

About (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 103928212) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID103928212
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1cccc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-8-6-5-7-9(10(8)15)16-13(20)17-11(12(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyPXGGPIJLSBSHFR-NSHDSACASA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.38
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
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61182098
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 103928212) is (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is Cc1cccc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)c1Br.
What is the InChIKey of (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is PXGGPIJLSBSHFR-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8-6-5-7-9(10(8)15)16-13(20)17-11(12(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103928212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).