(2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide

C15H26N2O3S — CID 121472001

IUPAC(2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide
SMILESC=C[C@H](C(=O)N[C@@H](CS)C(=O)NC1CCCCC1)[C@@H](C)O
InChIInChI=1S/C15H26N2O3S/c1-3-12(10(2)18)14(19)17-13(9-21)15(20)16-11-7-5-4-6-8-11/h3,10-13,18,21H,1,4-9H2,2H3,(H,16,20)(H,17,19)/t10-,12+,13+/m1/s1
InChIKeyOFYPOCBVDFJAGF-WXHSDQCUSA-N
MW314.45 g/mol
LogP1.03
Rot. Bonds7

About (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide

(2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide (PubChem CID 121472001) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide
PubChem CID121472001
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name(2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide
SMILESC=C[C@H](C(=O)N[C@@H](CS)C(=O)NC1CCCCC1)[C@@H](C)O
InChIInChI=1S/C15H26N2O3S/c1-3-12(10(2)18)14(19)17-13(9-21)15(20)16-11-7-5-4-6-8-11/h3,10-13,18,21H,1,4-9H2,2H3,(H,16,20)(H,17,19)/t10-,12+,13+/m1/s1
InChIKeyOFYPOCBVDFJAGF-WXHSDQCUSA-N
XLogP1.03
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
CID 123189621
2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
CID 107769078
(E)-N-cyclohexyl-2-hydroxypent-3-enamide
CID 130015263
N-cyclohexyl-2-methyl-3-(methylamino)propanamide
CID 79195893
N,N'-di(cycloheptyl)-2,3-dihydroxybutanediamide
CID 141089668
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide
CID 163408456
N-cyclopentyl-2-methylbutanamide;methane
CID 159941857
N-cycloheptyl-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674669
N-cycloheptyl-2-methylpentanamide
CID 4532030
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide;hydrochloride
CID 163408455
[3-(cyclohexylamino)-2-methyl-3-oxopropyl]-trifluoroboranuide
CID 54589865
N-cyclohexyl-2-silylpropanamide
CID 123581134

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide?
The IUPAC name of (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide (CID 121472001) is (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide.
What is the SMILES notation for (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide?
The canonical SMILES for (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide is C=C[C@H](C(=O)N[C@@H](CS)C(=O)NC1CCCCC1)[C@@H](C)O.
What is the InChIKey of (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide?
The InChIKey is OFYPOCBVDFJAGF-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-3-12(10(2)18)14(19)17-13(9-21)15(20)16-11-7-5-4-6-8-11/h3,10-13,18,21H,1,4-9H2,2H3,(H,16,20)(H,17,19)/t10-,12+,13+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide?
(2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide has a molecular weight of 314.45 g/mol, XLogP of 1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-sulfanylpropan-2-yl]-2-[(1R)-1-hydroxyethyl]but-3-enamide is sourced from PubChem (CID 121472001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).