(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid

C11H12BrFN2O4 — CID 104966571

IUPAC(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-5(16)9(10(17)18)15-11(19)14-6-2-3-8(13)7(12)4-6/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19)/t5-,9+/m1/s1
InChIKeyMVTAIBFDENFVEQ-ANLVUFKYSA-N
MW335.13 g/mol
LogP1.54
Rot. Bonds4

About (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104966571) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104966571
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O4/c1-5(16)9(10(17)18)15-11(19)14-6-2-3-8(13)7(12)4-6/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19)/t5-,9+/m1/s1
InChIKeyMVTAIBFDENFVEQ-ANLVUFKYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 104780142
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 61183883
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 104966571) is (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is MVTAIBFDENFVEQ-ANLVUFKYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-5(16)9(10(17)18)15-11(19)14-6-2-3-8(13)7(12)4-6/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19)/t5-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 335.13 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).