(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid

C16H21NO4S — CID 120692650

IUPAC(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCSc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-3-4-5-14(16(19)20)17-15(18)10-11-22-13-8-6-12(21-2)7-9-13/h3-4,6-9,14H,5,10-11H2,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyKIWKDIWHSGUBAE-ONEGZZNKSA-N
MW323.41 g/mol
LogP2.71
Rot. Bonds9

About (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid

(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid (PubChem CID 120692650) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
PubChem CID120692650
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCSc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-3-4-5-14(16(19)20)17-15(18)10-11-22-13-8-6-12(21-2)7-9-13/h3-4,6-9,14H,5,10-11H2,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyKIWKDIWHSGUBAE-ONEGZZNKSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218767
(E)-2-[(7-methoxy-2-methylquinoline-3-carbonyl)amino]hex-4-enoic acid
CID 120693173
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
CID 120694213
(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
CID 120692826
(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid
CID 120692677
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid (CID 120692650) is (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCSc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid?
The InChIKey is KIWKDIWHSGUBAE-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-4-5-14(16(19)20)17-15(18)10-11-22-13-8-6-12(21-2)7-9-13/h3-4,6-9,14H,5,10-11H2,1-2H3,(H,17,18)(H,19,20)/b4-3+.
What are the key properties of (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid?
(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120692650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).