(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid

C13H16BrFN2O3 — CID 107593172

IUPAC(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Nc1cc(Br)c(F)cc1C)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-3-4-10(12(18)19)16-13(20)17-11-6-8(14)9(15)5-7(11)2/h5-6,10H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyAJVPZSORXBQMEE-SNVBAGLBSA-N
MW347.18 g/mol
LogP3.27
Rot. Bonds5

About (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid

(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 107593172) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID107593172
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Nc1cc(Br)c(F)cc1C)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-3-4-10(12(18)19)16-13(20)17-11-6-8(14)9(15)5-7(11)2/h5-6,10H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyAJVPZSORXBQMEE-SNVBAGLBSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107567837
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
(2R)-2-[(2,3,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566861
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
CID 114254327
N-(5-bromo-4-fluoro-2-methylphenyl)-2-cyanopentanamide
CID 107592367
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid (CID 107593172) is (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid is CCC[C@@H](NC(=O)Nc1cc(Br)c(F)cc1C)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is AJVPZSORXBQMEE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-3-4-10(12(18)19)16-13(20)17-11-6-8(14)9(15)5-7(11)2/h5-6,10H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid?
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107593172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).