2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid

C20H23NO3S — CID 119233768

IUPAC2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
SMILESCC(SCc1ccccc1)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO3S/c1-15(25-14-17-10-6-3-7-11-17)19(22)21-13-18(20(23)24)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyAMAIHPCKIOKSRN-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.37
Rot. Bonds9

About 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid

2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid (PubChem CID 119233768) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
PubChem CID119233768
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
SMILESCC(SCc1ccccc1)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO3S/c1-15(25-14-17-10-6-3-7-11-17)19(22)21-13-18(20(23)24)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyAMAIHPCKIOKSRN-UHFFFAOYSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic 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-(3-amino-2-methylpropyl)-2-benzylsulfanylpropanamide
CID 119995886
2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119233672
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119234004
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043
(2R)-2-benzylsulfanyl-N-[2-[(S)-phenylsulfinyl]ethyl]propanamide
CID 95618501
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
2-benzyl-3-[[4-(ethylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 119233387
(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 97234377
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid (CID 119233768) is 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid is CC(SCc1ccccc1)C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid?
The InChIKey is AMAIHPCKIOKSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15(25-14-17-10-6-3-7-11-17)19(22)21-13-18(20(23)24)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid?
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid has a molecular weight of 357.48 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 119233768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).