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

C23H34N2O2 — CID 138711790

IUPAC2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
SMILESC/C(=C\c1ccccc1)[C@@H]1CC1NC1CCC(NCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C23H34N2O2/c1-16(13-17-7-5-4-6-8-17)20-14-21(20)25-19-11-9-18(10-12-19)24-15-23(2,3)22(26)27/h4-8,13,18-21,24-25H,9-12,14-15H2,1-3H3,(H,26,27)/b16-13+/t18?,19?,20-,21?/m0/s1
InChIKeyWQLVPYDXYLZBPZ-DEUGNBTJSA-N
MW370.54 g/mol
LogP4.08
Rot. Bonds8

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

2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid (PubChem CID 138711790) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
PubChem CID138711790
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
SMILESC/C(=C\c1ccccc1)[C@@H]1CC1NC1CCC(NCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C23H34N2O2/c1-16(13-17-7-5-4-6-8-17)20-14-21(20)25-19-11-9-18(10-12-19)24-15-23(2,3)22(26)27/h4-8,13,18-21,24-25H,9-12,14-15H2,1-3H3,(H,26,27)/b16-13+/t18?,19?,20-,21?/m0/s1
InChIKeyWQLVPYDXYLZBPZ-DEUGNBTJSA-N
XLogP4.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 138677722
N-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 138677638
5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]pent-1-en-2-ol
CID 138711292
tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
CID 138712113
2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetic acid
CID 122641059
tert-butyl N-[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]carbamate;4-N-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine
CID 160686068
methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride
CID 122641007
N-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]azetidin-3-amine
CID 122641214
N-[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 122641169
tert-butyl 3-[4-[[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]propanoate
CID 122641257
[4-[[2-[(E)-1-(4-cyanophenyl)prop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]carbamic acid
CID 122640922
3-aminopropanenitrile;molecular hydrogen;N-[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]cyclohexanamine
CID 145176328

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid (CID 138711790) is 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid is C/C(=C\c1ccccc1)[C@@H]1CC1NC1CCC(NCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid?
The InChIKey is WQLVPYDXYLZBPZ-DEUGNBTJSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-16(13-17-7-5-4-6-8-17)20-14-21(20)25-19-11-9-18(10-12-19)24-15-23(2,3)22(26)27/h4-8,13,18-21,24-25H,9-12,14-15H2,1-3H3,(H,26,27)/b16-13+/t18?,19?,20-,21?/m0/s1.
What are the key properties of 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid?
2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid has a molecular weight of 370.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 138711790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).