(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid

C11H12BrFN2O3 — CID 113364174

IUPAC(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-2-9(10(16)17)15-11(18)14-6-3-4-8(13)7(12)5-6/h3-5,9H,2H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyOKOAVASQBDPPLT-VIFPVBQESA-N
MW319.13 g/mol
LogP2.57
Rot. Bonds4

About (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid

(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid (PubChem CID 113364174) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
PubChem CID113364174
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-2-9(10(16)17)15-11(18)14-6-3-4-8(13)7(12)5-6/h3-5,9H,2H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyOKOAVASQBDPPLT-VIFPVBQESA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 104780142
2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
CID 103996497
2-(3-bromo-4-fluoroanilino)pentanoic acid
CID 104777722
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
(2S)-2-[(4-fluoro-3-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62813429
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
2-(5-acetamido-2-fluoroanilino)butanoic acid
CID 115352424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid (CID 113364174) is (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid is CC[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is OKOAVASQBDPPLT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-2-9(10(16)17)15-11(18)14-6-3-4-8(13)7(12)5-6/h3-5,9H,2H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid?
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 319.13 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 113364174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).