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

C14H20BrNO5S2 — CID 67605192

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
SMILESCC(O)CSC(C)(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrNO5S2/c1-9(17)8-22-14(2,3)12(13(18)19)16-23(20,21)11-6-4-10(15)5-7-11/h4-7,9,12,16-17H,8H2,1-3H3,(H,18,19)/t9?,12-/m0/s1
InChIKeyLIBAWWXOMNVTDJ-ACGXKRRESA-N
MW426.35 g/mol
LogP2.07
Rot. Bonds8

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

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid (PubChem CID 67605192) has the molecular formula C14H20BrNO5S2 and a molecular weight of 426.35 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
PubChem CID67605192
Molecular FormulaC14H20BrNO5S2
Molecular Weight426.35 g/mol
Exact Mass425.00
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
SMILESCC(O)CSC(C)(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrNO5S2/c1-9(17)8-22-14(2,3)12(13(18)19)16-23(20,21)11-6-4-10(15)5-7-11/h4-7,9,12,16-17H,8H2,1-3H3,(H,18,19)/t9?,12-/m0/s1
InChIKeyLIBAWWXOMNVTDJ-ACGXKRRESA-N
XLogP2.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid
CID 65284826
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid
CID 70063504
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid
CID 57264193
(2R)-2-[(2,4-dibromophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927043
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107
2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid
CID 138520359
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid (CID 67605192) is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid is CC(O)CSC(C)(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid?
The InChIKey is LIBAWWXOMNVTDJ-ACGXKRRESA-N. The full InChI is InChI=1S/C14H20BrNO5S2/c1-9(17)8-22-14(2,3)12(13(18)19)16-23(20,21)11-6-4-10(15)5-7-11/h4-7,9,12,16-17H,8H2,1-3H3,(H,18,19)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid?
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid has a molecular weight of 426.35 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 67605192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).