N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C21H40N2O4 — CID 131863507

IUPACN-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)NCCCC(=O)O
InChIInChI=1S/C12H23N.C9H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)14-8(13)10-6-4-5-7(11)12/h11-13H,1-10H2;4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyWUMNVMQSRPVEAE-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.62
Rot. Bonds6

About N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 131863507) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID131863507
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC NameN-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)NCCCC(=O)O
InChIInChI=1S/C12H23N.C9H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)14-8(13)10-6-4-5-7(11)12/h11-13H,1-10H2;4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyWUMNVMQSRPVEAE-UHFFFAOYSA-N
XLogP4.62
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.62
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

cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 143194126
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
N-cyclohexylcyclohexanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 68733771
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid
CID 86810450
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
(1-deuterio-2-methylpropan-2-yl) N-(3-cyclohexylpropyl)carbamate
CID 164901187

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 131863507) is N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)NCCCC(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is WUMNVMQSRPVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C9H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-9(2,3)14-8(13)10-6-4-5-7(11)12/h11-13H,1-10H2;4-6H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 384.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 131863507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).