3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid

C14H17NO3S — CID 77021756

IUPAC3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
SMILESCSCC(=O)NC(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H17NO3S/c1-10(15-13(16)9-19-2)12-6-3-11(4-7-12)5-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKXBXWGNPZXDJBX-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.32
Rot. Bonds6

About 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid

3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid (PubChem CID 77021756) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
PubChem CID77021756
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
SMILESCSCC(=O)NC(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H17NO3S/c1-10(15-13(16)9-19-2)12-6-3-11(4-7-12)5-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKXBXWGNPZXDJBX-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.32
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-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906064
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
2-methylsulfanyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]acetamide
CID 97088501
2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide
CID 97088499
(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021
(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 83150230
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77045146
(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 114812640
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid (CID 77021756) is 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid is CSCC(=O)NC(C)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid?
The InChIKey is KXBXWGNPZXDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10(15-13(16)9-19-2)12-6-3-11(4-7-12)5-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid?
3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77021756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).