3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid

C14H20N2O3S — CID 115340050

IUPAC3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
SMILESCSCC[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-20-9-8-12(15)14(19)16-11-5-2-10(3-6-11)4-7-13(17)18/h2-3,5-6,12H,4,7-9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyFPDKGVXTOCIETI-LBPRGKRZSA-N
MW296.39 g/mol
LogP1.72
Rot. Bonds8

About 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid

3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid (PubChem CID 115340050) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
PubChem CID115340050
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
SMILESCSCC[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-20-9-8-12(15)14(19)16-11-5-2-10(3-6-11)4-7-13(17)18/h2-3,5-6,12H,4,7-9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyFPDKGVXTOCIETI-LBPRGKRZSA-N
XLogP1.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]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

3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
CID 107570295
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
CID 104907338
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide
CID 119868241
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid (CID 115340050) is 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid is CSCC[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid?
The InChIKey is FPDKGVXTOCIETI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20-9-8-12(15)14(19)16-11-5-2-10(3-6-11)4-7-13(17)18/h2-3,5-6,12H,4,7-9,15H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid?
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115340050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).