4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid

C21H31NO4 — CID 122045950

IUPAC4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid
SMILESCCOC(=O)C1CCC(NC(CCC(=O)O)Cc2ccccc2)CC1C
InChIInChI=1S/C21H31NO4/c1-3-26-21(25)19-11-9-17(13-15(19)2)22-18(10-12-20(23)24)14-16-7-5-4-6-8-16/h4-8,15,17-19,22H,3,9-14H2,1-2H3,(H,23,24)
InChIKeyQMFJQUBSAHBKKR-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.42
Rot. Bonds9

About 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid

4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid (PubChem CID 122045950) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid
PubChem CID122045950
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid
SMILESCCOC(=O)C1CCC(NC(CCC(=O)O)Cc2ccccc2)CC1C
InChIInChI=1S/C21H31NO4/c1-3-26-21(25)19-11-9-17(13-15(19)2)22-18(10-12-20(23)24)14-16-7-5-4-6-8-16/h4-8,15,17-19,22H,3,9-14H2,1-2H3,(H,23,24)
InChIKeyQMFJQUBSAHBKKR-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclooctylamino)-5-phenylpentanoic acid
CID 122046085
5-phenyl-4-[(3,3,5-trimethylcyclohexyl)amino]pentanoic acid
CID 122046069
4-[(1-benzylpiperidin-4-yl)amino]-5-phenylpentanoic acid
CID 122046074
(2R)-2-[(3,4-dimethylcyclohexyl)amino]-3-phenylpropan-1-ol
CID 104922859
4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
4-[(2-methylcyclohexyl)methylamino]-5-phenylpentanoic acid
CID 120511977
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-(2,3-dihydro-1H-inden-1-ylamino)-5-phenylpentanoic acid
CID 122045757
4-(2-ethoxypropanoylamino)-5-phenylpentanoic acid
CID 120547298
ethyl 4-[(2-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119297434
ethyl (1R,2R,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methylcyclohexane-1-carboxylate
CID 124841100
4-(2-methylbutylamino)-5-phenylpentanoic acid
CID 122045900

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid (CID 122045950) is 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid is CCOC(=O)C1CCC(NC(CCC(=O)O)Cc2ccccc2)CC1C.
What is the InChIKey of 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid?
The InChIKey is QMFJQUBSAHBKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-26-21(25)19-11-9-17(13-15(19)2)22-18(10-12-20(23)24)14-16-7-5-4-6-8-16/h4-8,15,17-19,22H,3,9-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid?
4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid has a molecular weight of 361.48 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxycarbonyl-3-methylcyclohexyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122045950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).