3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid

C9H15NO4 — CID 91316140

IUPAC3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid
SMILESC=CC(CC)C(NC(=O)OC)C(=O)O
InChIInChI=1S/C9H15NO4/c1-4-6(5-2)7(8(11)12)10-9(13)14-3/h4,6-7H,1,5H2,2-3H3,(H,10,13)(H,11,12)
InChIKeyOOKARDZQSOOLGG-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.01
Rot. Bonds5

About 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid

3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid (PubChem CID 91316140) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid
PubChem CID91316140
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid
SMILESC=CC(CC)C(NC(=O)OC)C(=O)O
InChIInChI=1S/C9H15NO4/c1-4-6(5-2)7(8(11)12)10-9(13)14-3/h4,6-7H,1,5H2,2-3H3,(H,10,13)(H,11,12)
InChIKeyOOKARDZQSOOLGG-UHFFFAOYSA-N
XLogP1.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxycarbonylamino)but-3-enoic acid
CID 14135910
2-(methoxycarbonylamino)-3-methylpentanoic acid;pyridine
CID 174326195
methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate
CID 55299333
(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoic acid;methane;sulfane
CID 161287453
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756
methyl N-hept-6-en-3-ylcarbamate
CID 176564834
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
CID 131878927
methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
CID 23726701
2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid
CID 174388659
(3R)-3-ethyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 142815770

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid?
The IUPAC name of 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid (CID 91316140) is 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid.
What is the SMILES notation for 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid?
The canonical SMILES for 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid is C=CC(CC)C(NC(=O)OC)C(=O)O.
What is the InChIKey of 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid?
The InChIKey is OOKARDZQSOOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-6(5-2)7(8(11)12)10-9(13)14-3/h4,6-7H,1,5H2,2-3H3,(H,10,13)(H,11,12).
What are the key properties of 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid?
3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid is sourced from PubChem (CID 91316140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).