2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C35H42N2O6 — CID 66912908

IUPAC2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C)N(C(=O)COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C35H42N2O6/c1-35(2,3)37(28-12-8-5-9-13-28)32(38)24-43-30-20-16-27(17-21-30)33(39)36-31(34(40)41)22-25-14-18-29(19-15-25)42-23-26-10-6-4-7-11-26/h4,6-7,10-11,14-21,28,31H,5,8-9,12-13,22-24H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyBKSANQOXGJWEST-UHFFFAOYSA-N
MW586.73 g/mol
LogP6.03
Rot. Bonds12

About 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 66912908) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID66912908
Molecular FormulaC35H42N2O6
Molecular Weight586.73 g/mol
Exact Mass586.30
IUPAC Name2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C)N(C(=O)COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C35H42N2O6/c1-35(2,3)37(28-12-8-5-9-13-28)32(38)24-43-30-20-16-27(17-21-30)33(39)36-31(34(40)41)22-25-14-18-29(19-15-25)42-23-26-10-6-4-7-11-26/h4,6-7,10-11,14-21,28,31H,5,8-9,12-13,22-24H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyBKSANQOXGJWEST-UHFFFAOYSA-N
XLogP6.03
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 66912654
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
CID 66912825
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 120512153
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 54292113

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 66912908) is 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is CC(C)(C)N(C(=O)COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is BKSANQOXGJWEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-35(2,3)37(28-12-8-5-9-13-28)32(38)24-43-30-20-16-27(17-21-30)33(39)36-31(34(40)41)22-25-14-18-29(19-15-25)42-23-26-10-6-4-7-11-26/h4,6-7,10-11,14-21,28,31H,5,8-9,12-13,22-24H2,1-3H3,(H,36,39)(H,40,41).
What are the key properties of 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 586.73 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 66912908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).