(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid

C11H12BrFN2O4 — CID 107593230

IUPAC(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-5-2-7(13)6(12)3-8(5)14-11(19)15-9(4-16)10(17)18/h2-3,9,16H,4H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyJRKGHKCSYPGHAP-VIFPVBQESA-N
MW335.13 g/mol
LogP1.46
Rot. Bonds4

About (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 107593230) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID107593230
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-5-2-7(13)6(12)3-8(5)14-11(19)15-9(4-16)10(17)18/h2-3,9,16H,4H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyJRKGHKCSYPGHAP-VIFPVBQESA-N
XLogP1.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 102854365
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
(2S)-2-[(4-fluoro-3-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62813429
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 107593230) is (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid is Cc1cc(F)c(Br)cc1NC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is JRKGHKCSYPGHAP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-5-2-7(13)6(12)3-8(5)14-11(19)15-9(4-16)10(17)18/h2-3,9,16H,4H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 335.13 g/mol, XLogP of 1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 107593230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).