2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid

C21H32N2O3 — CID 141030159

IUPAC2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CNC2CCC(C(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C21H32N2O3/c1-14(20(25)26)23-19(24)16-7-5-15(6-8-16)13-22-18-11-9-17(10-12-18)21(2,3)4/h5-8,14,17-18,22H,9-13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyISWSFWUTPAPKAH-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.58
Rot. Bonds6

About 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid

2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 141030159) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID141030159
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CNC2CCC(C(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C21H32N2O3/c1-14(20(25)26)23-19(24)16-7-5-15(6-8-16)13-22-18-11-9-17(10-12-18)21(2,3)4/h5-8,14,17-18,22H,9-13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyISWSFWUTPAPKAH-UHFFFAOYSA-N
XLogP3.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195
4-[[(4-tert-butylcycloheptyl)amino]methyl]phenol
CID 114331493
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid
CID 82178772
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid (CID 141030159) is 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(CNC2CCC(C(C)(C)C)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is ISWSFWUTPAPKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14(20(25)26)23-19(24)16-7-5-15(6-8-16)13-22-18-11-9-17(10-12-18)21(2,3)4/h5-8,14,17-18,22H,9-13H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid?
2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 360.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141030159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).