(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid

C13H23NO2 — CID 103257919

IUPAC(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
SMILESC[C@@H](NC/C=C/C(=O)O)C1CCCCCC1
InChIInChI=1S/C13H23NO2/c1-11(14-10-6-9-13(15)16)12-7-4-2-3-5-8-12/h6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,15,16)/b9-6+/t11-/m1/s1
InChIKeyLTYZTHHTTNAARW-OALRPVAKSA-N
MW225.33 g/mol
LogP2.58
Rot. Bonds5

About (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid

(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid (PubChem CID 103257919) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
PubChem CID103257919
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
SMILESC[C@@H](NC/C=C/C(=O)O)C1CCCCCC1
InChIInChI=1S/C13H23NO2/c1-11(14-10-6-9-13(15)16)12-7-4-2-3-5-8-12/h6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,15,16)/b9-6+/t11-/m1/s1
InChIKeyLTYZTHHTTNAARW-OALRPVAKSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic 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

(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
(E)-3-[[(1S)-1-cyclohexylethyl]amino]prop-2-enoic acid
CID 103257529
(E)-4-chloro-N-[(1S)-1-cycloheptylethyl]but-2-en-1-amine
CID 81430127
(E)-4-(cycloheptylamino)but-2-enoic acid
CID 103237236
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76943271
2-[[(1R)-1-cycloheptylethyl]amino]acetamide
CID 81392535
methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
CID 103260025
2-(1-cyclohexylethylamino)-N-prop-2-enylacetamide
CID 115903241
2-amino-3-(1-cyclopentylethylamino)propanoic acid
CID 103251923
[1-[(1-cyclopentylethylamino)methyl]cyclohexyl]methanol
CID 81419658
4-(1-cyclohexylethylamino)-N-cyclopropylbutanamide
CID 79394923

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid (CID 103257919) is (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid is C[C@@H](NC/C=C/C(=O)O)C1CCCCCC1.
What is the InChIKey of (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid?
The InChIKey is LTYZTHHTTNAARW-OALRPVAKSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(14-10-6-9-13(15)16)12-7-4-2-3-5-8-12/h6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,15,16)/b9-6+/t11-/m1/s1.
What are the key properties of (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid?
(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid is sourced from PubChem (CID 103257919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).