propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate

C15H25NO4 — CID 57280649

IUPACpropan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate
SMILESCC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)OC(C)C
InChIInChI=1S/C15H25NO4/c1-10(2)20-15(19)14(18)13(16-11(3)17)9-12-7-5-4-6-8-12/h10,12-13H,4-9H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyGADFUSFWYYKRMY-ZDUSSCGKSA-N
MW283.37 g/mol
LogP1.98
Rot. Bonds6

About propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate

propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate (PubChem CID 57280649) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate
PubChem CID57280649
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namepropan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate
SMILESCC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)OC(C)C
InChIInChI=1S/C15H25NO4/c1-10(2)20-15(19)14(18)13(16-11(3)17)9-12-7-5-4-6-8-12/h10,12-13H,4-9H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyGADFUSFWYYKRMY-ZDUSSCGKSA-N
XLogP1.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate?
The IUPAC name of propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate (CID 57280649) is propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate.
What is the SMILES notation for propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate?
The canonical SMILES for propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate is CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate?
The InChIKey is GADFUSFWYYKRMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10(2)20-15(19)14(18)13(16-11(3)17)9-12-7-5-4-6-8-12/h10,12-13H,4-9H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate?
propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate has a molecular weight of 283.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-acetamido-4-cyclohexyl-2-oxobutanoate is sourced from PubChem (CID 57280649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).