2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid

C21H31N3O3 — CID 67844674

IUPAC2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid
SMILESNC(CC1CCC(NC(=O)c2ccc(C3CCNCC3)cc2)CC1)C(=O)O
InChIInChI=1S/C21H31N3O3/c22-19(21(26)27)13-14-1-7-18(8-2-14)24-20(25)17-5-3-15(4-6-17)16-9-11-23-12-10-16/h3-6,14,16,18-19,23H,1-2,7-13,22H2,(H,24,25)(H,26,27)
InChIKeyYDWJCBKPYHOUOQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.24
Rot. Bonds6

About 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid

2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid (PubChem CID 67844674) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid
PubChem CID67844674
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid
SMILESNC(CC1CCC(NC(=O)c2ccc(C3CCNCC3)cc2)CC1)C(=O)O
InChIInChI=1S/C21H31N3O3/c22-19(21(26)27)13-14-1-7-18(8-2-14)24-20(25)17-5-3-15(4-6-17)16-9-11-23-12-10-16/h3-6,14,16,18-19,23H,1-2,7-13,22H2,(H,24,25)(H,26,27)
InChIKeyYDWJCBKPYHOUOQ-UHFFFAOYSA-N
XLogP2.24
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoate
CID 67844937
methyl 4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexane-1-carboxylate
CID 67844920
3-[4-[(4-piperidin-4-ylbenzoyl)amino]piperidin-1-yl]propanoic acid
CID 67844916
4-(aminomethyl)-N-piperidin-4-ylbenzamide
CID 110463043
2-amino-3-cyclopropylpropanoic acid
CID 519178
N-[4-(2-methylpropyl)cyclohexyl]benzamide
CID 165058594
N-cyclopropyl-4-(3-piperidin-4-ylbutanoylamino)benzamide
CID 119698553
N-cyclobutyl-4-[(3R)-piperidin-3-yl]benzamide
CID 97190592
N-piperidin-4-yl-4-sulfanylbenzamide
CID 107023949
4-cyclohexyl-N-(4-hydroxycyclohexyl)benzamide
CID 78790783
N-piperidin-4-yl-4-propanoylbenzamide
CID 119388743
4-[(4-propylcyclohexyl)carbamoyl]benzoic acid
CID 61409748

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid (CID 67844674) is 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid is NC(CC1CCC(NC(=O)c2ccc(C3CCNCC3)cc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The InChIKey is YDWJCBKPYHOUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c22-19(21(26)27)13-14-1-7-18(8-2-14)24-20(25)17-5-3-15(4-6-17)16-9-11-23-12-10-16/h3-6,14,16,18-19,23H,1-2,7-13,22H2,(H,24,25)(H,26,27).
What are the key properties of 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid?
2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid has a molecular weight of 373.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid is sourced from PubChem (CID 67844674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).