5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C20H35NO6 — CID 57119073

IUPAC5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCCOC(=O)C(CCC(N)C(=O)OC(C)(C)C)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C20H35NO6/c1-5-26-18(25)20(17(23)24,13-14-9-7-6-8-10-14)12-11-15(21)16(22)27-19(2,3)4/h14-15H,5-13,21H2,1-4H3,(H,23,24)
InChIKeyIKEVZJBLXQDVDM-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.04
Rot. Bonds9

About 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 57119073) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID57119073
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Name5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCCOC(=O)C(CCC(N)C(=O)OC(C)(C)C)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C20H35NO6/c1-5-26-18(25)20(17(23)24,13-14-9-7-6-8-10-14)12-11-15(21)16(22)27-19(2,3)4/h14-15H,5-13,21H2,1-4H3,(H,23,24)
InChIKeyIKEVZJBLXQDVDM-UHFFFAOYSA-N
XLogP3.04
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate
CID 67694815
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
4-O-tert-butyl 1-O,1-O-diethyl 4-amino-1-(oxan-4-ylmethylsulfanyl)butane-1,1,4-tricarboxylate
CID 67694392
ethyl 2-(aminomethyl)-2-(cyclohexylmethyl)-4-methylpentanoate
CID 106488918
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
2-(cyclobutylmethyl)-2-propylpropanedioic acid
CID 174560392
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
(2S,3S)-2-amino-3-(cyclohexylmethyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154154666
diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
CID 54209145

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 57119073) is 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is CCOC(=O)C(CCC(N)C(=O)OC(C)(C)C)(CC1CCCCC1)C(=O)O.
What is the InChIKey of 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is IKEVZJBLXQDVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO6/c1-5-26-18(25)20(17(23)24,13-14-9-7-6-8-10-14)12-11-15(21)16(22)27-19(2,3)4/h14-15H,5-13,21H2,1-4H3,(H,23,24).
What are the key properties of 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 385.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(cyclohexylmethyl)-2-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 57119073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).