(3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide

C18H27NO2S — CID 97030095

IUPAC(3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide
SMILESCCSCC[C@@H](C)NC(=O)C[C@](O)(c1ccccc1)C1CC1
InChIInChI=1S/C18H27NO2S/c1-3-22-12-11-14(2)19-17(20)13-18(21,16-9-10-16)15-7-5-4-6-8-15/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,19,20)/t14-,18+/m1/s1
InChIKeyHDUNTAOLDCFXRF-KDOFPFPSSA-N
MW321.49 g/mol
LogP3.32
Rot. Bonds9

About (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide

(3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide (PubChem CID 97030095) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide
PubChem CID97030095
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide
SMILESCCSCC[C@@H](C)NC(=O)C[C@](O)(c1ccccc1)C1CC1
InChIInChI=1S/C18H27NO2S/c1-3-22-12-11-14(2)19-17(20)13-18(21,16-9-10-16)15-7-5-4-6-8-15/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,19,20)/t14-,18+/m1/s1
InChIKeyHDUNTAOLDCFXRF-KDOFPFPSSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-2-(2-hydroxyphenyl)acetamide
CID 115665163
3-amino-N-(4-ethylsulfanylbutan-2-yl)-3-phenylpropanamide
CID 115748796
3-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylbutanamide
CID 115740017
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
2-amino-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 115734463
N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-N-(2-methylpropyl)oxamide
CID 90535558
2-cyclopent-2-en-1-yl-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 71993245
3-hydroxy-N-(4-methylpentan-2-yl)-3-phenylbutanamide
CID 110026094
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
2-amino-N-(4-ethylsulfanylbutan-2-yl)benzamide
CID 115747545
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-N-propyloxamide
CID 90535556

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide?
The IUPAC name of (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide (CID 97030095) is (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide?
The canonical SMILES for (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide is CCSCC[C@@H](C)NC(=O)C[C@](O)(c1ccccc1)C1CC1.
What is the InChIKey of (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide?
The InChIKey is HDUNTAOLDCFXRF-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-3-22-12-11-14(2)19-17(20)13-18(21,16-9-10-16)15-7-5-4-6-8-15/h4-8,14,16,21H,3,9-13H2,1-2H3,(H,19,20)/t14-,18+/m1/s1.
What are the key properties of (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide?
(3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide has a molecular weight of 321.49 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopropyl-N-[(2R)-4-ethylsulfanylbutan-2-yl]-3-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 97030095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).