3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid

C31H43N3O4 — CID 22501917

IUPAC3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)c1ccc(NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C31H43N3O4/c1-20(2)21-12-16-26(17-13-21)33-30(38)34-28(23-10-14-25(15-11-23)31(3,4)5)22-6-8-24(9-7-22)29(37)32-19-18-27(35)36/h6-9,12-13,16-17,20,23,25,28H,10-11,14-15,18-19H2,1-5H3,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyIUONWHVIRQFVHW-UHFFFAOYSA-N
MW521.70 g/mol
LogP6.73
Rot. Bonds9

About 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22501917) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID22501917
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)c1ccc(NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C31H43N3O4/c1-20(2)21-12-16-26(17-13-21)33-30(38)34-28(23-10-14-25(15-11-23)31(3,4)5)22-6-8-24(9-7-22)29(37)32-19-18-27(35)36/h6-9,12-13,16-17,20,23,25,28H,10-11,14-15,18-19H2,1-5H3,(H,32,37)(H,35,36)(H2,33,34,38)
InChIKeyIUONWHVIRQFVHW-UHFFFAOYSA-N
XLogP6.73
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501837
3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
CID 22502343
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502092
4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 22501760
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid
CID 68909087
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid
CID 68909002
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
CID 119223043
3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid
CID 119222956

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 22501917) is 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid is CC(C)c1ccc(NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is IUONWHVIRQFVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-20(2)21-12-16-26(17-13-21)33-30(38)34-28(23-10-14-25(15-11-23)31(3,4)5)22-6-8-24(9-7-22)29(37)32-19-18-27(35)36/h6-9,12-13,16-17,20,23,25,28H,10-11,14-15,18-19H2,1-5H3,(H,32,37)(H,35,36)(H2,33,34,38).
What are the key properties of 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 521.70 g/mol, XLogP of 6.73, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22501917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).