5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid

C12H20N2O3S — CID 106430987

IUPAC5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
SMILESC#CCSCCNC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C12H20N2O3S/c1-3-8-18-9-7-13-12(17)14-10(2)5-4-6-11(15)16/h1,10H,4-9H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyBWNVFLCOSDBQBV-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.30
Rot. Bonds9

About 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid

5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid (PubChem CID 106430987) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
PubChem CID106430987
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
SMILESC#CCSCCNC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C12H20N2O3S/c1-3-8-18-9-7-13-12(17)14-10(2)5-4-6-11(15)16/h1,10H,4-9H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyBWNVFLCOSDBQBV-UHFFFAOYSA-N
XLogP1.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
CID 106431110
5-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 82846572
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
CID 106431238
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055
5-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]hexanoic acid
CID 82846283
7-(4-methylsulfanylbutan-2-ylcarbamoylamino)heptanoic acid
CID 113477968
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
5-(5-methoxypentylcarbamoylamino)hexanoic acid
CID 114131677
5-(3-sulfamoylpropylcarbamoylamino)hexanoic acid
CID 82848425

Frequently Asked Questions

What is the IUPAC name of 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid?
The IUPAC name of 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid (CID 106430987) is 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid?
The canonical SMILES for 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid is C#CCSCCNC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid?
The InChIKey is BWNVFLCOSDBQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-8-18-9-7-13-12(17)14-10(2)5-4-6-11(15)16/h1,10H,4-9H2,2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid?
5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 106430987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).