2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid

C15H21NO3S — CID 119198417

IUPAC2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid
SMILESCC(SCc1ccccc1)C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H21NO3S/c1-11(2)16(9-14(17)18)15(19)12(3)20-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,18)
InChIKeyGPPRNXLFWSASNZ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.63
Rot. Bonds7

About 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid

2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid (PubChem CID 119198417) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid
PubChem CID119198417
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid
SMILESCC(SCc1ccccc1)C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H21NO3S/c1-11(2)16(9-14(17)18)15(19)12(3)20-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,18)
InChIKeyGPPRNXLFWSASNZ-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic 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

N-(1-aminopropan-2-yl)-2-benzylsulfanyl-N-methylpropanamide
CID 119581950
2-[(2-hydroxy-2-phenylacetyl)-propan-2-ylamino]acetic acid
CID 60832237
2-benzylsulfanyl-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 78887931
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
2-[2-benzamidopropanoyl(propan-2-yl)amino]acetic acid
CID 60830693
(2S)-2-benzylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpropanamide
CID 51958198
2-benzylsulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 55773778
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
N-[benzyl(methyl)sulfamoyl]-2-benzylsulfanylpropanamide
CID 55824374

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid (CID 119198417) is 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid is CC(SCc1ccccc1)C(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid?
The InChIKey is GPPRNXLFWSASNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)16(9-14(17)18)15(19)12(3)20-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid?
2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid has a molecular weight of 295.40 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 119198417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).