2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid

C16H23NO4S — CID 119186509

IUPAC2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
SMILESCCC(O)CCCNC(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-3-12(18)7-6-10-17-15(19)13-8-4-5-9-14(13)22-11(2)16(20)21/h4-5,8-9,11-12,18H,3,6-7,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGEMLTSBWEQXLBY-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.53
Rot. Bonds9

About 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid

2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid (PubChem CID 119186509) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
PubChem CID119186509
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
SMILESCCC(O)CCCNC(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-3-12(18)7-6-10-17-15(19)13-8-4-5-9-14(13)22-11(2)16(20)21/h4-5,8-9,11-12,18H,3,6-7,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGEMLTSBWEQXLBY-UHFFFAOYSA-N
XLogP2.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183491
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470
2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119179433
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183072
methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
CID 55870912
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
N-(3-aminobutyl)-2-propan-2-ylsulfanylbenzamide
CID 119498074
5-[(2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 104681612
2-ethyl-N-(4-hydroxypentyl)benzamide
CID 107300304
N-(5-hydroxy-4-methylpentyl)-2-methylsulfanylbenzamide
CID 103861423
N-butyl-2-methylsulfanylbenzamide
CID 59510338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid (CID 119186509) is 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid is CCC(O)CCCNC(=O)c1ccccc1SC(C)C(=O)O.
What is the InChIKey of 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid?
The InChIKey is GEMLTSBWEQXLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-12(18)7-6-10-17-15(19)13-8-4-5-9-14(13)22-11(2)16(20)21/h4-5,8-9,11-12,18H,3,6-7,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid?
2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119186509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).