(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid

C14H17NO3S — CID 120693896

IUPAC(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-2-3-9-12(14(17)18)15-13(16)10-19-11-7-5-4-6-8-11/h2-8,12H,9-10H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyBOWLLAGCTOULMI-NSCUHMNNSA-N
MW279.36 g/mol
LogP2.31
Rot. Bonds7

About (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid

(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid (PubChem CID 120693896) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
PubChem CID120693896
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-2-3-9-12(14(17)18)15-13(16)10-19-11-7-5-4-6-8-11/h2-8,12H,9-10H2,1H3,(H,15,16)(H,17,18)/b3-2+
InChIKeyBOWLLAGCTOULMI-NSCUHMNNSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
CID 120692650
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436
(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid
CID 120694217
N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593
N-[(2R)-3-methylbutan-2-yl]-2-phenylsulfanylacetamide
CID 94223671
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
CID 120694145
(E)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]hex-4-enoic acid
CID 120693470

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid (CID 120693896) is (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)CSc1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid?
The InChIKey is BOWLLAGCTOULMI-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-3-9-12(14(17)18)15-13(16)10-19-11-7-5-4-6-8-11/h2-8,12H,9-10H2,1H3,(H,15,16)(H,17,18)/b3-2+.
What are the key properties of (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid?
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).