3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid

C22H32N2O2 — CID 122640998

IUPAC3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCC(=O)O)CC1
InChIInChI=1S/C22H32N2O2/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)24-19-10-8-18(9-11-19)23-13-12-22(25)26/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26)/b17-14+/t18?,19?,20-,21+/m0/s1
InChIKeyFUUWBKZJOJEMKI-FSWBJOMZSA-N
MW356.51 g/mol
LogP3.83
Rot. Bonds9

About 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid

3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid (PubChem CID 122640998) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
PubChem CID122640998
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCC(=O)O)CC1
InChIInChI=1S/C22H32N2O2/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)24-19-10-8-18(9-11-19)23-13-12-22(25)26/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26)/b17-14+/t18?,19?,20-,21+/m0/s1
InChIKeyFUUWBKZJOJEMKI-FSWBJOMZSA-N
XLogP3.83
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic 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

N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide
CID 122649219
2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol
CID 122650125
3-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 156019497
2-Methyl-3-(1-phenylethylamino)propanoic acid
CID 2826778
3-(4,4-Diphenylbut-3-enylamino)butanoic acid
CID 71739593
US9670210, Example 44 1-{[4-methyl-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302771
US10300051, Example 48
CID 118302932
US10233152, Example 139
CID 129279859
3-(4,4-Diphenylbut-3-enylamino)propanoic acid;hydrochloride
CID 71739463
3-((2-Phenylethyl)amino)alanine
CID 133429
4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 87727902
2,2-dimethyl-3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640956

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid (CID 122640998) is 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCC(=O)O)CC1.
What is the InChIKey of 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid?
The InChIKey is FUUWBKZJOJEMKI-FSWBJOMZSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)24-19-10-8-18(9-11-19)23-13-12-22(25)26/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26)/b17-14+/t18?,19?,20-,21+/m0/s1.
What are the key properties of 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid?
3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid has a molecular weight of 356.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 122640998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).