(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C14H19BrN2O4 — CID 103928242

IUPAC(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCOc1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)ccc1Br
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)11(12(18)19)17-13(20)16-8-5-6-9(15)10(7-8)21-4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyIYDWUKQHRCEYOI-NSHDSACASA-N
MW359.22 g/mol
LogP3.08
Rot. Bonds4

About (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 103928242) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID103928242
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCOc1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)ccc1Br
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)11(12(18)19)17-13(20)16-8-5-6-9(15)10(7-8)21-4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyIYDWUKQHRCEYOI-NSHDSACASA-N
XLogP3.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107622421
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 82859069
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide
CID 82860607
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61339526

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 103928242) is (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is COc1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)ccc1Br.
What is the InChIKey of (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is IYDWUKQHRCEYOI-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-14(2,3)11(12(18)19)17-13(20)16-8-5-6-9(15)10(7-8)21-4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103928242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).