(2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate

C11H21NO4S — CID 88551575

IUPAC(2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate
SMILESCCC(CC(C)C(=O)OCC(O)CS)C(N)=O
InChIInChI=1S/C11H21NO4S/c1-3-8(10(12)14)4-7(2)11(15)16-5-9(13)6-17/h7-9,13,17H,3-6H2,1-2H3,(H2,12,14)
InChIKeyDBGKXPNZCBHFDQ-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.36
Rot. Bonds8

About (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate

(2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate (PubChem CID 88551575) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate.

Molecular Properties

Compound Name(2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate
PubChem CID88551575
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name(2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate
SMILESCCC(CC(C)C(=O)OCC(O)CS)C(N)=O
InChIInChI=1S/C11H21NO4S/c1-3-8(10(12)14)4-7(2)11(15)16-5-9(13)6-17/h7-9,13,17H,3-6H2,1-2H3,(H2,12,14)
InChIKeyDBGKXPNZCBHFDQ-UHFFFAOYSA-N
XLogP0.36
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxamide
CID 89449425
4-carbamoyl-2-methylhexanoic acid
CID 20783257
2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride
CID 91142692
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
CID 59302077
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
CID 54187817
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360
(2R)-2,4-diethylhexanamide
CID 95562524
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate?
The IUPAC name of (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate (CID 88551575) is (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate.
What is the SMILES notation for (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate?
The canonical SMILES for (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate is CCC(CC(C)C(=O)OCC(O)CS)C(N)=O.
What is the InChIKey of (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate?
The InChIKey is DBGKXPNZCBHFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-8(10(12)14)4-7(2)11(15)16-5-9(13)6-17/h7-9,13,17H,3-6H2,1-2H3,(H2,12,14).
What are the key properties of (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate?
(2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate has a molecular weight of 263.36 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate is sourced from PubChem (CID 88551575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).