[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate

C19H27NO3 — CID 90680452

IUPAC[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C)C1CCCCC1
InChIInChI=1S/C19H27NO3/c1-14(17-11-7-4-8-12-17)23-19(22)18(20-15(2)21)13-16-9-5-3-6-10-16/h3,5-6,9-10,14,17-18H,4,7-8,11-13H2,1-2H3,(H,20,21)/t14-,18-/m0/s1
InChIKeyRSUDQXIJJUUIMM-KSSFIOAISA-N
MW317.43 g/mol
LogP3.25
Rot. Bonds6

About [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate

[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate (PubChem CID 90680452) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
PubChem CID90680452
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C)C1CCCCC1
InChIInChI=1S/C19H27NO3/c1-14(17-11-7-4-8-12-17)23-19(22)18(20-15(2)21)13-16-9-5-3-6-10-16/h3,5-6,9-10,14,17-18H,4,7-8,11-13H2,1-2H3,(H,20,21)/t14-,18-/m0/s1
InChIKeyRSUDQXIJJUUIMM-KSSFIOAISA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 7326241

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate?
The IUPAC name of [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate (CID 90680452) is [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate.
What is the SMILES notation for [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate?
The canonical SMILES for [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C)C1CCCCC1.
What is the InChIKey of [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate?
The InChIKey is RSUDQXIJJUUIMM-KSSFIOAISA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(17-11-7-4-8-12-17)23-19(22)18(20-15(2)21)13-16-9-5-3-6-10-16/h3,5-6,9-10,14,17-18H,4,7-8,11-13H2,1-2H3,(H,20,21)/t14-,18-/m0/s1.
What are the key properties of [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate?
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate has a molecular weight of 317.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 90680452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).