(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid

C17H15NO5S — CID 101418699

IUPAC(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid
SMILESN[C@H](C(=O)c1ccc2c(c1)OCO2)[C@H](Sc1ccccc1)C(=O)O
InChIInChI=1S/C17H15NO5S/c18-14(16(17(20)21)24-11-4-2-1-3-5-11)15(19)10-6-7-12-13(8-10)23-9-22-12/h1-8,14,16H,9,18H2,(H,20,21)/t14-,16+/m1/s1
InChIKeyMWLRKAMJIPYDBF-ZBFHGGJFSA-N
MW345.38 g/mol
LogP2.17
Rot. Bonds6

About (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid

(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid (PubChem CID 101418699) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid
PubChem CID101418699
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid
SMILESN[C@H](C(=O)c1ccc2c(c1)OCO2)[C@H](Sc1ccccc1)C(=O)O
InChIInChI=1S/C17H15NO5S/c18-14(16(17(20)21)24-11-4-2-1-3-5-11)15(19)10-6-7-12-13(8-10)23-9-22-12/h1-8,14,16H,9,18H2,(H,20,21)/t14-,16+/m1/s1
InChIKeyMWLRKAMJIPYDBF-ZBFHGGJFSA-N
XLogP2.17
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
CID 21408356
(3R)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 1047737
3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-3-phenylsulfanylpropan-1-one
CID 4187359
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
2-(1,3-benzodioxol-5-ylsulfanyl)-1-phenylpent-4-en-1-one
CID 134958564
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
CID 54204893
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
CID 116552522

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid?
The IUPAC name of (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid (CID 101418699) is (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid.
What is the SMILES notation for (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid?
The canonical SMILES for (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid is N[C@H](C(=O)c1ccc2c(c1)OCO2)[C@H](Sc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid?
The InChIKey is MWLRKAMJIPYDBF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H15NO5S/c18-14(16(17(20)21)24-11-4-2-1-3-5-11)15(19)10-6-7-12-13(8-10)23-9-22-12/h1-8,14,16H,9,18H2,(H,20,21)/t14-,16+/m1/s1.
What are the key properties of (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid?
(2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid has a molecular weight of 345.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-4-(1,3-benzodioxol-5-yl)-4-oxo-2-phenylsulfanylbutanoic acid is sourced from PubChem (CID 101418699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).