but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate

C15H25NO3 — CID 95572887

IUPACbut-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate
SMILESC=CCCOC(=O)[C@H](C)NC(=O)CC1CCCCC1
InChIInChI=1S/C15H25NO3/c1-3-4-10-19-15(18)12(2)16-14(17)11-13-8-6-5-7-9-13/h3,12-13H,1,4-11H2,2H3,(H,16,17)/t12-/m0/s1
InChIKeyLOJCQFPYJNBVSG-LBPRGKRZSA-N
MW267.37 g/mol
LogP2.58
Rot. Bonds7

About but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate

but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate (PubChem CID 95572887) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate.

Molecular Properties

Compound Namebut-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate
PubChem CID95572887
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namebut-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate
SMILESC=CCCOC(=O)[C@H](C)NC(=O)CC1CCCCC1
InChIInChI=1S/C15H25NO3/c1-3-4-10-19-15(18)12(2)16-14(17)11-13-8-6-5-7-9-13/h3,12-13H,1,4-11H2,2H3,(H,16,17)/t12-/m0/s1
InChIKeyLOJCQFPYJNBVSG-LBPRGKRZSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-3-enyl (2R)-2-[(2-cyclopentylacetyl)amino]propanoate
CID 97003915
methyl (2S)-2-[(2-cyclopentylacetyl)amino]propanoate
CID 54564390
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
tert-butyl (2S)-2-[(2-cycloheptylacetyl)amino]propanoate
CID 103822349
but-3-enyl (2R)-2-(oxane-4-carbonylamino)propanoate
CID 95177981
tert-butyl (2S)-2-[(2-cyclobutylacetyl)amino]propanoate
CID 103822364
N-[(2S)-1-aminopropan-2-yl]-2-cycloheptylacetamide
CID 120507495
2-[(2-cyclohexylacetyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 51103870
N-[(2S)-1-aminopropan-2-yl]-2-[(2-cyclohexylacetyl)amino]propanamide;hydrochloride
CID 120508255
N-(3-aminobutyl)-2-[(2-cyclohexylacetyl)amino]propanamide
CID 119499014
N-(1-bromopropan-2-yl)-2-cycloheptylacetamide
CID 114459087
(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
CID 119359472

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate?
The IUPAC name of but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate (CID 95572887) is but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate.
What is the SMILES notation for but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate?
The canonical SMILES for but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate is C=CCCOC(=O)[C@H](C)NC(=O)CC1CCCCC1.
What is the InChIKey of but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate?
The InChIKey is LOJCQFPYJNBVSG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-4-10-19-15(18)12(2)16-14(17)11-13-8-6-5-7-9-13/h3,12-13H,1,4-11H2,2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate?
but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate has a molecular weight of 267.37 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate is sourced from PubChem (CID 95572887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).