(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid

C13H15BrFNO3 — CID 61173591

IUPAC(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C13H15BrFNO3/c1-3-7(2)11(13(18)19)16-12(17)9-6-8(15)4-5-10(9)14/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyUMIWHWBYULIICN-QRIDDKLISA-N
MW332.17 g/mol
LogP2.82
Rot. Bonds5

About (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid

(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid (PubChem CID 61173591) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
PubChem CID61173591
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C13H15BrFNO3/c1-3-7(2)11(13(18)19)16-12(17)9-6-8(15)4-5-10(9)14/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyUMIWHWBYULIICN-QRIDDKLISA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 122158474
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide
CID 43022804
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid (CID 61173591) is (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is UMIWHWBYULIICN-QRIDDKLISA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-3-7(2)11(13(18)19)16-12(17)9-6-8(15)4-5-10(9)14/h4-7,11H,3H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid?
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 332.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61173591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).