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

C12H14BrFN2O3 — CID 61182966

IUPAC(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-3-7(13)5-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyDAIPOHPEAYKUFJ-JTQLQIEISA-N
MW333.16 g/mol
LogP2.82
Rot. Bonds4

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

(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 61182966) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID61182966
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-3-7(13)5-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyDAIPOHPEAYKUFJ-JTQLQIEISA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 61182966) is (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is DAIPOHPEAYKUFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-3-7(13)5-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 333.16 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61182966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).