(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid

C14H18BrNO3 — CID 61144938

IUPAC(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(Br)ccc1C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H18BrNO3/c1-8-7-9(15)5-6-10(8)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeySXCSEZWOYPQMES-LLVKDONJSA-N
MW328.21 g/mol
LogP2.99
Rot. Bonds3

About (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61144938) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61144938
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(Br)ccc1C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H18BrNO3/c1-8-7-9(15)5-6-10(8)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeySXCSEZWOYPQMES-LLVKDONJSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43805447
(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107729323
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 93054963
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid (CID 61144938) is (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid is Cc1cc(Br)ccc1C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is SXCSEZWOYPQMES-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-8-7-9(15)5-6-10(8)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).