1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C16H28N2O5 — CID 104932953

IUPAC1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H28N2O5/c1-15(2,3)23-14(22)18-10-9-17-12(19)11-16(13(20)21)7-5-4-6-8-16/h4-11H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyZHITZDFOOLZYQP-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.05
Rot. Bonds6

About 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 104932953) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID104932953
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H28N2O5/c1-15(2,3)23-14(22)18-10-9-17-12(19)11-16(13(20)21)7-5-4-6-8-16/h4-11H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyZHITZDFOOLZYQP-UHFFFAOYSA-N
XLogP2.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 82720670
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
1-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43546068
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868
1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 103460264
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
CID 112555055
1-[2-(3-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43529686
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814
1-[2-[[2-(dimethylamino)-2-methylpropyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60940390

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 104932953) is 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NCCNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZHITZDFOOLZYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-15(2,3)23-14(22)18-10-9-17-12(19)11-16(13(20)21)7-5-4-6-8-16/h4-11H2,1-3H3,(H,17,19)(H,18,22)(H,20,21).
What are the key properties of 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104932953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).