(E)-4-[acetyl(ethyl)amino]pent-2-enoic acid

C9H15NO3 — CID 20668253

IUPAC(E)-4-[acetyl(ethyl)amino]pent-2-enoic acid
SMILESCCN(C(C)=O)C(C)/C=C/C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-10(8(3)11)7(2)5-6-9(12)13/h5-7H,4H2,1-3H3,(H,12,13)/b6-5+
InChIKeyNRRLFKZWEXZFPS-AATRIKPKSA-N
MW185.22 g/mol
LogP0.88
Rot. Bonds4

About (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid

(E)-4-[acetyl(ethyl)amino]pent-2-enoic acid (PubChem CID 20668253) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[acetyl(ethyl)amino]pent-2-enoic acid
PubChem CID20668253
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-4-[acetyl(ethyl)amino]pent-2-enoic acid
SMILESCCN(C(C)=O)C(C)/C=C/C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-10(8(3)11)7(2)5-6-9(12)13/h5-7H,4H2,1-3H3,(H,12,13)/b6-5+
InChIKeyNRRLFKZWEXZFPS-AATRIKPKSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-Diethylmaleamic acid
CID 1678749
(E)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663114
(E)-4-(diethylamino)-4-oxobut-2-enoic acid
CID 1678751
4-(Diethylamino)-4-oxobut-2-enoic acid
CID 3628249
(E)-4-[methyl(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 16782818
(E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoic acid
CID 20264093
methyl (E)-4-[acetyl(ethyl)amino]pent-2-enoate
CID 20668261
(E)-3-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoic acid
CID 23568790
(E)-4-[ethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 43263142
(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoic acid
CID 43268518
(E)-4-[methyl(propyl)amino]-4-oxobut-2-enoic acid
CID 43270979
(E)-4-[butan-2-yl(methyl)amino]-4-oxobut-2-enoic acid
CID 43272690

Frequently Asked Questions

What is the IUPAC name of (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid?
The IUPAC name of (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid (CID 20668253) is (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid.
What is the SMILES notation for (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid?
The canonical SMILES for (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid is CCN(C(C)=O)C(C)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid?
The InChIKey is NRRLFKZWEXZFPS-AATRIKPKSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-10(8(3)11)7(2)5-6-9(12)13/h5-7H,4H2,1-3H3,(H,12,13)/b6-5+.
What are the key properties of (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid?
(E)-4-[acetyl(ethyl)amino]pent-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[acetyl(ethyl)amino]pent-2-enoic acid is sourced from PubChem (CID 20668253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).