(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid

C13H16BrNO3 — CID 107981488

IUPAC(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cccc(C(=O)N[C@@H](C(=O)O)C(C)C)c1Br
InChIInChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)9-6-4-5-8(3)10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyGBQCXMNYNHLCRC-LLVKDONJSA-N
MW314.18 g/mol
LogP2.60
Rot. Bonds4

About (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid

(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 107981488) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID107981488
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cccc(C(=O)N[C@@H](C(=O)O)C(C)C)c1Br
InChIInChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)9-6-4-5-8(3)10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyGBQCXMNYNHLCRC-LLVKDONJSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119369297
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
(2R)-2-[(2-bromofuran-3-carbonyl)amino]-3-methylbutanoic acid
CID 106851080
2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
CID 107984018
3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
CID 107981531
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
CID 107981530
2-bromo-N-(1-cyclobutylethyl)-3-methylbenzamide
CID 103855542
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
CID 107981579

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid (CID 107981488) is (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1cccc(C(=O)N[C@@H](C(=O)O)C(C)C)c1Br.
What is the InChIKey of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is GBQCXMNYNHLCRC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)9-6-4-5-8(3)10(9)14/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid?
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 107981488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).