(2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid

C16H20N2O5 — CID 54418834

IUPAC(2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid
SMILESCCOC(=O)C=Cc1ccc(N[C@@H](CCC(N)=O)C(=O)O)cc1
InChIInChI=1S/C16H20N2O5/c1-2-23-15(20)10-5-11-3-6-12(7-4-11)18-13(16(21)22)8-9-14(17)19/h3-7,10,13,18H,2,8-9H2,1H3,(H2,17,19)(H,21,22)/t13-/m0/s1
InChIKeyVZJFKCJCTURQKE-ZDUSSCGKSA-N
MW320.35 g/mol
LogP1.39
Rot. Bonds9

About (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid

(2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid (PubChem CID 54418834) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid
PubChem CID54418834
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid
SMILESCCOC(=O)C=Cc1ccc(N[C@@H](CCC(N)=O)C(=O)O)cc1
InChIInChI=1S/C16H20N2O5/c1-2-23-15(20)10-5-11-3-6-12(7-4-11)18-13(16(21)22)8-9-14(17)19/h3-7,10,13,18H,2,8-9H2,1H3,(H2,17,19)(H,21,22)/t13-/m0/s1
InChIKeyVZJFKCJCTURQKE-ZDUSSCGKSA-N
XLogP1.39
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-(4-aminoanilino)-5-oxopentanoic acid
CID 70627303
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926
ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate
CID 42923418
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate
CID 30640089
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide
CID 163154362
ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate
CID 15982465

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid (CID 54418834) is (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid is CCOC(=O)C=Cc1ccc(N[C@@H](CCC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid?
The InChIKey is VZJFKCJCTURQKE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-23-15(20)10-5-11-3-6-12(7-4-11)18-13(16(21)22)8-9-14(17)19/h3-7,10,13,18H,2,8-9H2,1H3,(H2,17,19)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid?
(2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 54418834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).