(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C12H16NO5S2- — CID 2404775

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)[O-])cc1
InChIInChI=1S/C12H17NO5S2/c1-18-9-3-5-10(6-4-9)20(16,17)13-11(12(14)15)7-8-19-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/p-1/t11-/m0/s1
InChIKeySHGHKXMUEWMGNJ-NSHDSACASA-M
MW318.40 g/mol
LogP-0.15
Rot. Bonds8

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 2404775) has the molecular formula C12H16NO5S2- and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID2404775
Molecular FormulaC12H16NO5S2-
Molecular Weight318.40 g/mol
Exact Mass318.05
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)[O-])cc1
InChIInChI=1S/C12H17NO5S2/c1-18-9-3-5-10(6-4-9)20(16,17)13-11(12(14)15)7-8-19-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/p-1/t11-/m0/s1
InChIKeySHGHKXMUEWMGNJ-NSHDSACASA-M
XLogP-0.15
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2427322
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404524
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 43034141
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 43050042
(2R)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 2338691
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46673518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 2404775) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate is COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is SHGHKXMUEWMGNJ-NSHDSACASA-M. The full InChI is InChI=1S/C12H17NO5S2/c1-18-9-3-5-10(6-4-9)20(16,17)13-11(12(14)15)7-8-19-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 318.40 g/mol, XLogP of -0.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2404775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).