(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C15H19NO3S — CID 92923334

IUPAC(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)/C=C/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-11-3-5-12(6-4-11)7-8-14(17)16-13(15(18)19)9-10-20-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+/t13-/m0/s1
InChIKeyVBQGWIILUYQVSG-GWJCSSMESA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds7

About (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 92923334) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID92923334
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)/C=C/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-11-3-5-12(6-4-11)7-8-14(17)16-13(15(18)19)9-10-20-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+/t13-/m0/s1
InChIKeyVBQGWIILUYQVSG-GWJCSSMESA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077123
2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238687
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238672
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid
CID 108766867
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 106312233
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 92923334) is (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)/C=C/c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VBQGWIILUYQVSG-GWJCSSMESA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-3-5-12(6-4-11)7-8-14(17)16-13(15(18)19)9-10-20-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+/t13-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 92923334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).