[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid

C26H39F3N2O6 — CID 157303755

IUPAC[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CC1(CNC(=O)[C@@H](N)CO)CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H38N2O4.C2HF3O2/c1-16(2)18-9-8-10-19(17(3)4)22(18)30-21(28)13-24(11-6-5-7-12-24)15-26-23(29)20(25)14-27;3-2(4,5)1(6)7/h8-10,16-17,20,27H,5-7,11-15,25H2,1-4H3,(H,26,29);(H,6,7)/t20-;/m0./s1
InChIKeyDJXRSWPQSLLOHQ-BDQAORGHSA-N
MW532.60 g/mol
LogP4.25
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid

[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 157303755) has the molecular formula C26H39F3N2O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
PubChem CID157303755
Molecular FormulaC26H39F3N2O6
Molecular Weight532.60 g/mol
Exact Mass532.28
IUPAC Name[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CC1(CNC(=O)[C@@H](N)CO)CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H38N2O4.C2HF3O2/c1-16(2)18-9-8-10-19(17(3)4)22(18)30-21(28)13-24(11-6-5-7-12-24)15-26-23(29)20(25)14-27;3-2(4,5)1(6)7/h8-10,16-17,20,27H,5-7,11-15,25H2,1-4H3,(H,26,29);(H,6,7)/t20-;/m0./s1
InChIKeyDJXRSWPQSLLOHQ-BDQAORGHSA-N
XLogP4.25
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic 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

[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
CID 25113773
[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate
CID 11610561
ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate
CID 11414953
(3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 68538718
[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
CID 91148601
[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
CID 175786067
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-[[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292134
2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164897
2-[1-[[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10155895
(2S)-2-amino-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
CID 79004655
(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 90738461

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid (CID 157303755) is [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid is CC(C)c1cccc(C(C)C)c1OC(=O)CC1(CNC(=O)[C@@H](N)CO)CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is DJXRSWPQSLLOHQ-BDQAORGHSA-N. The full InChI is InChI=1S/C24H38N2O4.C2HF3O2/c1-16(2)18-9-8-10-19(17(3)4)22(18)30-21(28)13-24(11-6-5-7-12-24)15-26-23(29)20(25)14-27;3-2(4,5)1(6)7/h8-10,16-17,20,27H,5-7,11-15,25H2,1-4H3,(H,26,29);(H,6,7)/t20-;/m0./s1.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid?
[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 532.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157303755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).