2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate

C14H21NO5 — CID 90820181

IUPAC2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate
SMILESCC=CC(NC(=O)C(=O)C(C)(C)C)C(=O)OCC(C)=O
InChIInChI=1S/C14H21NO5/c1-6-7-10(13(19)20-8-9(2)16)15-12(18)11(17)14(3,4)5/h6-7,10H,8H2,1-5H3,(H,15,18)
InChIKeyVGZWQSAPPAFFGR-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.79
Rot. Bonds6

About 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate

2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate (PubChem CID 90820181) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate.

Molecular Properties

Compound Name2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate
PubChem CID90820181
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate
SMILESCC=CC(NC(=O)C(=O)C(C)(C)C)C(=O)OCC(C)=O
InChIInChI=1S/C14H21NO5/c1-6-7-10(13(19)20-8-9(2)16)15-12(18)11(17)14(3,4)5/h6-7,10H,8H2,1-5H3,(H,15,18)
InChIKeyVGZWQSAPPAFFGR-UHFFFAOYSA-N
XLogP0.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 54298805
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
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tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
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2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate
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N-[(E,2R)-1-hydroxypent-3-en-2-yl]-2,2-dimethylpropanamide
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ethyl N-[(E)-hex-4-en-3-yl]carbamate
CID 11030282
tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate
CID 163956340
1-aminooxypropan-2-one
CID 20700160
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate
CID 91200645
N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide
CID 131085841
tert-butyl N-[1-(methylamino)pent-3-en-2-yl]carbamate
CID 142556897
methanol;2-oxopropyl acetate
CID 174729097

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate?
The IUPAC name of 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate (CID 90820181) is 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate.
What is the SMILES notation for 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate?
The canonical SMILES for 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate is CC=CC(NC(=O)C(=O)C(C)(C)C)C(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate?
The InChIKey is VGZWQSAPPAFFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-6-7-10(13(19)20-8-9(2)16)15-12(18)11(17)14(3,4)5/h6-7,10H,8H2,1-5H3,(H,15,18).
What are the key properties of 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate?
2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate has a molecular weight of 283.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-[(3,3-dimethyl-2-oxobutanoyl)amino]pent-3-enoate is sourced from PubChem (CID 90820181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).