(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid

C19H22N2O3S2 — CID 70314627

IUPAC(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid
SMILESCC(C)(C)S(=O)N[C@@](C)(CC(=O)O)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C19H22N2O3S2/c1-18(2,3)26(24)21-19(4,10-17(22)23)16-9-15(12-25-16)14-7-5-6-13(8-14)11-20/h5-9,12,21H,10H2,1-4H3,(H,22,23)/t19-,26?/m0/s1
InChIKeyGCACTKAVNMSWCE-SXMXNQBWSA-N
MW390.53 g/mol
LogP4.03
Rot. Bonds6

About (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid

(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid (PubChem CID 70314627) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid
PubChem CID70314627
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid
SMILESCC(C)(C)S(=O)N[C@@](C)(CC(=O)O)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C19H22N2O3S2/c1-18(2,3)26(24)21-19(4,10-17(22)23)16-9-15(12-25-16)14-7-5-6-13(8-14)11-20/h5-9,12,21H,10H2,1-4H3,(H,22,23)/t19-,26?/m0/s1
InChIKeyGCACTKAVNMSWCE-SXMXNQBWSA-N
XLogP4.03
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid?
The IUPAC name of (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid (CID 70314627) is (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid is CC(C)(C)S(=O)N[C@@](C)(CC(=O)O)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid?
The InChIKey is GCACTKAVNMSWCE-SXMXNQBWSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-18(2,3)26(24)21-19(4,10-17(22)23)16-9-15(12-25-16)14-7-5-6-13(8-14)11-20/h5-9,12,21H,10H2,1-4H3,(H,22,23)/t19-,26?/m0/s1.
What are the key properties of (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid?
(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid has a molecular weight of 390.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoic acid is sourced from PubChem (CID 70314627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).