2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid

C18H32N2O4S — CID 54547413

IUPAC2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid
SMILESO=C(O)CSCC=CCNC(=O)NCCCCC(O)C1CCCCC1
InChIInChI=1S/C18H32N2O4S/c21-16(15-8-2-1-3-9-15)10-4-5-11-19-18(24)20-12-6-7-13-25-14-17(22)23/h6-7,15-16,21H,1-5,8-14H2,(H,22,23)(H2,19,20,24)
InChIKeyZHMLMHRBQFOVKO-UHFFFAOYSA-N
MW372.53 g/mol
LogP2.77
Rot. Bonds12

About 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid

2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid (PubChem CID 54547413) has the molecular formula C18H32N2O4S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid
PubChem CID54547413
Molecular FormulaC18H32N2O4S
Molecular Weight372.53 g/mol
Exact Mass372.21
IUPAC Name2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid
SMILESO=C(O)CSCC=CCNC(=O)NCCCCC(O)C1CCCCC1
InChIInChI=1S/C18H32N2O4S/c21-16(15-8-2-1-3-9-15)10-4-5-11-19-18(24)20-12-6-7-13-25-14-17(22)23/h6-7,15-16,21H,1-5,8-14H2,(H,22,23)(H2,19,20,24)
InChIKeyZHMLMHRBQFOVKO-UHFFFAOYSA-N
XLogP2.77
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467
2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cycloheptyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enyl]sulfanylacetic acid
CID 70454885
(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid
CID 70597266
2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid
CID 61404684
1-cyclohexylheptane-1,7-diol
CID 67923944
1-cyclohexyldodecane-1,12-diol
CID 11161921
1-cyclohexyl-3-[3-hydroxy-3-(oxan-4-yl)propyl]urea
CID 86266687
(1S)-7-bromo-1-cyclohexylheptan-1-ol
CID 10588552
1-cyclooctylundecan-1-ol
CID 80603651
methyl 4-cyclohexyl-4-hydroxybutanoate
CID 18981365
1-cycloheptyl-4-ethylsulfonylbutan-1-ol
CID 65399225
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid (CID 54547413) is 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid is O=C(O)CSCC=CCNC(=O)NCCCCC(O)C1CCCCC1.
What is the InChIKey of 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid?
The InChIKey is ZHMLMHRBQFOVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4S/c21-16(15-8-2-1-3-9-15)10-4-5-11-19-18(24)20-12-6-7-13-25-14-17(22)23/h6-7,15-16,21H,1-5,8-14H2,(H,22,23)(H2,19,20,24).
What are the key properties of 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid?
2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid has a molecular weight of 372.53 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid is sourced from PubChem (CID 54547413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).