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

C13H16BrNO3 — CID 61136401

IUPAC(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(Br)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)10-5-4-9(14)6-8(10)3/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyRDYMUHKNWYKSKM-NSHDSACASA-N
MW314.18 g/mol
LogP2.60
Rot. Bonds4

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

(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 61136401) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID61136401
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(Br)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)10-5-4-9(14)6-8(10)3/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyRDYMUHKNWYKSKM-NSHDSACASA-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)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-methylbenzamide;hydrochloride
CID 120507967
4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
CID 113376588
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
CID 30117592
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid (CID 61136401) is (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1cc(Br)ccc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is RDYMUHKNWYKSKM-NSHDSACASA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-7(2)11(13(17)18)15-12(16)10-5-4-9(14)6-8(10)3/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-bromo-2-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 (2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 61136401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).