4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid

C16H22N2O3S — CID 67610259

IUPAC4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)CNC/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3S/c1-22-11-9-14(16(20)21)18-15(19)12-17-10-5-8-13-6-3-2-4-7-13/h2-8,14,17H,9-12H2,1H3,(H,18,19)(H,20,21)/b8-5+
InChIKeySLMKKAVEHALWMC-VMPITWQZSA-N
MW322.43 g/mol
LogP1.61
Rot. Bonds10

About 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid (PubChem CID 67610259) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid
PubChem CID67610259
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)CNC/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3S/c1-22-11-9-14(16(20)21)18-15(19)12-17-10-5-8-13-6-3-2-4-7-13/h2-8,14,17H,9-12H2,1H3,(H,18,19)(H,20,21)/b8-5+
InChIKeySLMKKAVEHALWMC-VMPITWQZSA-N
XLogP1.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid with MolForge

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Related Compounds

4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride
CID 171155109
(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid
CID 126454167
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
CID 82031433

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid (CID 67610259) is 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid is CSCCC(NC(=O)CNC/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid?
The InChIKey is SLMKKAVEHALWMC-VMPITWQZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22-11-9-14(16(20)21)18-15(19)12-17-10-5-8-13-6-3-2-4-7-13/h2-8,14,17H,9-12H2,1H3,(H,18,19)(H,20,21)/b8-5+.
What are the key properties of 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid has a molecular weight of 322.43 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 67610259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).