(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid

C11H12BrFN2O4 — CID 114005952

IUPAC(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1c(F)cccc1Br)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c12-6-2-1-3-7(13)9(6)15-11(19)14-8(4-5-16)10(17)18/h1-3,8,16H,4-5H2,(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeyZUBHDAZQXUSBOH-QMMMGPOBSA-N
MW335.13 g/mol
LogP1.55
Rot. Bonds5

About (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid

(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 114005952) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID114005952
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1c(F)cccc1Br)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c12-6-2-1-3-7(13)9(6)15-11(19)14-8(4-5-16)10(17)18/h1-3,8,16H,4-5H2,(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeyZUBHDAZQXUSBOH-QMMMGPOBSA-N
XLogP1.55
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-fluoro-6-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829274
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 107601893
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 107601941
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 103480767
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825780
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
(2R)-2-[(2-bromo-5-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828516
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 114005952) is (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid is O=C(Nc1c(F)cccc1Br)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is ZUBHDAZQXUSBOH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c12-6-2-1-3-7(13)9(6)15-11(19)14-8(4-5-16)10(17)18/h1-3,8,16H,4-5H2,(H,17,18)(H2,14,15,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 335.13 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114005952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).