ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate

C24H37NO4S — CID 11430494

IUPACethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(O)[C@H](CC1CCCCC1)NC(=O)CCc1ccccc1
InChIInChI=1S/C24H37NO4S/c1-2-29-24(28)15-16-30-18-22(26)21(17-20-11-7-4-8-12-20)25-23(27)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,20-22,26H,2,4,7-8,11-18H2,1H3,(H,25,27)/t21-,22?/m0/s1
InChIKeyFZFDJGTVVBMPAD-HMTLIYDFSA-N
MW435.63 g/mol
LogP4.12
Rot. Bonds13

About ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate

ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate (PubChem CID 11430494) has the molecular formula C24H37NO4S and a molecular weight of 435.63 g/mol. Its IUPAC name is ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate
PubChem CID11430494
Molecular FormulaC24H37NO4S
Molecular Weight435.63 g/mol
Exact Mass435.24
IUPAC Nameethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(O)[C@H](CC1CCCCC1)NC(=O)CCc1ccccc1
InChIInChI=1S/C24H37NO4S/c1-2-29-24(28)15-16-30-18-22(26)21(17-20-11-7-4-8-12-20)25-23(27)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,20-22,26H,2,4,7-8,11-18H2,1H3,(H,25,27)/t21-,22?/m0/s1
InChIKeyFZFDJGTVVBMPAD-HMTLIYDFSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate
CID 70072883
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 10769925
N-(2-amino-1-cyclohexylethyl)-3-phenylpropanamide;hydrochloride
CID 119260925
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
ethyl 3-phenylpropanoate;propanal
CID 90891703
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
ethyl 3-[benzyl(3-cyclohexylpropanoylcarbamothioyl)amino]propanoate
CID 43910831
(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide
CID 70370923
tert-butyl N-[(2S)-1-[[2-[[(2S,3S,5S)-5-(aminomethyl)-1-cyclohexyl-3-hydroxy-7-methyloctan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70049172
ethyl 2-[(1S,2S)-2-(2-oxo-4-phenylbutyl)cyclopentyl]acetate
CID 154715240
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate (CID 11430494) is ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate is CCOC(=O)CCSCC(O)[C@H](CC1CCCCC1)NC(=O)CCc1ccccc1.
What is the InChIKey of ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate?
The InChIKey is FZFDJGTVVBMPAD-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H37NO4S/c1-2-29-24(28)15-16-30-18-22(26)21(17-20-11-7-4-8-12-20)25-23(27)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,20-22,26H,2,4,7-8,11-18H2,1H3,(H,25,27)/t21-,22?/m0/s1.
What are the key properties of ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate?
ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate has a molecular weight of 435.63 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-4-cyclohexyl-2-hydroxy-3-(3-phenylpropanoylamino)butyl]sulfanylpropanoate is sourced from PubChem (CID 11430494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).