N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid

C21H38N2O6 — CID 138109289

IUPACN-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23N.C9H15NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h11-13H,1-10H2;5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)
InChIKeyKPGMIUOCJHZIMK-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.68
Rot. Bonds6

About N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid

N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid (PubChem CID 138109289) has the molecular formula C21H38N2O6 and a molecular weight of 414.54 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
PubChem CID138109289
Molecular FormulaC21H38N2O6
Molecular Weight414.54 g/mol
Exact Mass414.27
IUPAC NameN-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23N.C9H15NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h11-13H,1-10H2;5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)
InChIKeyKPGMIUOCJHZIMK-UHFFFAOYSA-N
XLogP3.68
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71312107
N-cyclohexylcyclohexanamine;(2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122173545
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
(2R)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66702283
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid (CID 138109289) is N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid is C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid?
The InChIKey is KPGMIUOCJHZIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C9H15NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h11-13H,1-10H2;5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14).
What are the key properties of N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid?
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid has a molecular weight of 414.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid is sourced from PubChem (CID 138109289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).