4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid

C23H35NO4S — CID 54069213

IUPAC4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid
SMILESCCCCCCCCC=Cc1ccc(C(=O)N(CCCC(=O)O)OCSC)cc1
InChIInChI=1S/C23H35NO4S/c1-3-4-5-6-7-8-9-10-12-20-14-16-21(17-15-20)23(27)24(28-19-29-2)18-11-13-22(25)26/h10,12,14-17H,3-9,11,13,18-19H2,1-2H3,(H,25,26)
InChIKeyMFEVFUHERWKHBS-UHFFFAOYSA-N
MW421.60 g/mol
LogP6.01
Rot. Bonds16

About 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid

4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid (PubChem CID 54069213) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid
PubChem CID54069213
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Name4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid
SMILESCCCCCCCCC=Cc1ccc(C(=O)N(CCCC(=O)O)OCSC)cc1
InChIInChI=1S/C23H35NO4S/c1-3-4-5-6-7-8-9-10-12-20-14-16-21(17-15-20)23(27)24(28-19-29-2)18-11-13-22(25)26/h10,12,14-17H,3-9,11,13,18-19H2,1-2H3,(H,25,26)
InChIKeyMFEVFUHERWKHBS-UHFFFAOYSA-N
XLogP6.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
CID 70541790
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid
CID 57265083
4-[[2-(4-dec-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid
CID 173360363
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
4-dec-1-enyl-N-phenylmethoxybenzamide
CID 54438023
[(E)-octadec-1-enyl]benzene
CID 22722345
N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242

Frequently Asked Questions

What is the IUPAC name of 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid?
The IUPAC name of 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid (CID 54069213) is 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid.
What is the SMILES notation for 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid?
The canonical SMILES for 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid is CCCCCCCCC=Cc1ccc(C(=O)N(CCCC(=O)O)OCSC)cc1.
What is the InChIKey of 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid?
The InChIKey is MFEVFUHERWKHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-3-4-5-6-7-8-9-10-12-20-14-16-21(17-15-20)23(27)24(28-19-29-2)18-11-13-22(25)26/h10,12,14-17H,3-9,11,13,18-19H2,1-2H3,(H,25,26).
What are the key properties of 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid?
4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid has a molecular weight of 421.60 g/mol, XLogP of 6.01, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid is sourced from PubChem (CID 54069213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).