(2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid

C14H18BrNO3S — CID 119359984

IUPAC(2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyFETZYPWNWKOVLS-ZDUSSCGKSA-N
MW360.27 g/mol
LogP3.16
Rot. Bonds7

About (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid (PubChem CID 119359984) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
PubChem CID119359984
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name(2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyFETZYPWNWKOVLS-ZDUSSCGKSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid (CID 119359984) is (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The InChIKey is FETZYPWNWKOVLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119359984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).