(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid

C14H18BrNO3 — CID 113460489

IUPAC(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
SMILESCc1cc(Br)cc(C(=O)N[C@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C14H18BrNO3/c1-8(2)4-12(14(18)19)16-13(17)10-5-9(3)6-11(15)7-10/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyZMKCOIOGWBRODB-GFCCVEGCSA-N
MW328.21 g/mol
LogP2.99
Rot. Bonds5

About (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid

(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid (PubChem CID 113460489) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
PubChem CID113460489
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
SMILESCc1cc(Br)cc(C(=O)N[C@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C14H18BrNO3/c1-8(2)4-12(14(18)19)16-13(17)10-5-9(3)6-11(15)7-10/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyZMKCOIOGWBRODB-GFCCVEGCSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112700709
2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 113460475
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
CID 104850752
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 119361530
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid (CID 113460489) is (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid is Cc1cc(Br)cc(C(=O)N[C@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is ZMKCOIOGWBRODB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-8(2)4-12(14(18)19)16-13(17)10-5-9(3)6-11(15)7-10/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid?
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 113460489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).