3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid

C15H21NO3S2 — CID 57225154

IUPAC3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
SMILESCSCCC(CS)C(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H21NO3S2/c1-21-8-7-12(10-20)15(19)16-13-4-2-3-11(9-13)5-6-14(17)18/h2-4,9,12,20H,5-8,10H2,1H3,(H,16,19)(H,17,18)
InChIKeyBYQMCZKQMOZFDE-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.94
Rot. Bonds9

About 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid

3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid (PubChem CID 57225154) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
PubChem CID57225154
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
SMILESCSCCC(CS)C(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H21NO3S2/c1-21-8-7-12(10-20)15(19)16-13-4-2-3-11(9-13)5-6-14(17)18/h2-4,9,12,20H,5-8,10H2,1H3,(H,16,19)(H,17,18)
InChIKeyBYQMCZKQMOZFDE-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]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

(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
CID 119343972
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide
CID 119306583
3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
CID 122111322

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid (CID 57225154) is 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid is CSCCC(CS)C(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid?
The InChIKey is BYQMCZKQMOZFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-21-8-7-12(10-20)15(19)16-13-4-2-3-11(9-13)5-6-14(17)18/h2-4,9,12,20H,5-8,10H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid?
3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid has a molecular weight of 327.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 57225154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).