(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid

C12H22N2O3S — CID 106430717

IUPAC(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
SMILESC=CCSCCNC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-5-6-10(11(15)16)14-12(17)13-7-9-18-8-4-2/h4,10H,2-3,5-9H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyIFXLZGDQJVPIGG-JTQLQIEISA-N
MW274.39 g/mol
LogP1.85
Rot. Bonds10

About (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid

(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid (PubChem CID 106430717) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
PubChem CID106430717
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
SMILESC=CCSCCNC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-5-6-10(11(15)16)14-12(17)13-7-9-18-8-4-2/h4,10H,2-3,5-9H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyIFXLZGDQJVPIGG-JTQLQIEISA-N
XLogP1.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
CID 106430687
(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430766
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
CID 107146570
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
CID 61404756
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid (CID 106430717) is (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid is C=CCSCCNC(=O)N[C@@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid?
The InChIKey is IFXLZGDQJVPIGG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-5-6-10(11(15)16)14-12(17)13-7-9-18-8-4-2/h4,10H,2-3,5-9H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid?
(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 106430717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).