prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate

C17H30N2O4 — CID 90779727

IUPACprop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate
SMILESC=CCOC(=O)C(CC(=O)NC(C)CCCCC)NC(=O)CC
InChIInChI=1S/C17H30N2O4/c1-5-8-9-10-13(4)18-16(21)12-14(19-15(20)7-3)17(22)23-11-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,18,21)(H,19,20)
InChIKeyLZDJJAOYUMBHSQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.09
Rot. Bonds12

About prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate

prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate (PubChem CID 90779727) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate
PubChem CID90779727
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nameprop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate
SMILESC=CCOC(=O)C(CC(=O)NC(C)CCCCC)NC(=O)CC
InChIInChI=1S/C17H30N2O4/c1-5-8-9-10-13(4)18-16(21)12-14(19-15(20)7-3)17(22)23-11-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,18,21)(H,19,20)
InChIKeyLZDJJAOYUMBHSQ-UHFFFAOYSA-N
XLogP2.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-dodecan-2-ylpropanamide
CID 174988669
dichloromethane;prop-2-enyl 2-methyloctanoate
CID 174827241
3-amino-N-heptan-2-ylbutanamide
CID 60836862
N-heptan-2-ylhept-6-enamide
CID 166754138
N-heptan-2-yl-2-(prop-2-enylamino)acetamide
CID 78914226
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
N-octan-2-yl-2-(prop-2-enylamino)acetamide
CID 78914237
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
3-hydroxy-N-octadecan-2-ylhexadecanamide
CID 174499474
N-(6-aminohexan-2-yl)octanamide
CID 123172105

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate?
The IUPAC name of prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate (CID 90779727) is prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate.
What is the SMILES notation for prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate?
The canonical SMILES for prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate is C=CCOC(=O)C(CC(=O)NC(C)CCCCC)NC(=O)CC.
What is the InChIKey of prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate?
The InChIKey is LZDJJAOYUMBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-5-8-9-10-13(4)18-16(21)12-14(19-15(20)7-3)17(22)23-11-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,18,21)(H,19,20).
What are the key properties of prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate?
prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate has a molecular weight of 326.44 g/mol, XLogP of 2.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(heptan-2-ylamino)-4-oxo-2-(propanoylamino)butanoate is sourced from PubChem (CID 90779727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).