N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C23H42N2O4 — CID 2755920

IUPACN-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=C(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N.C11H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h11-13H,1-10H2;8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
InChIKeyZRIOKRZSXPPREV-WDBKTSHHSA-N
MW410.60 g/mol
LogP5.17
Rot. Bonds6

About N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 2755920) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID2755920
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC NameN-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=C(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N.C11H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h11-13H,1-10H2;8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
InChIKeyZRIOKRZSXPPREV-WDBKTSHHSA-N
XLogP5.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 2755920) is N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C1CCC(NC2CCCCC2)CC1.C=C(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is ZRIOKRZSXPPREV-WDBKTSHHSA-N. The full InChI is InChI=1S/C12H23N.C11H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h11-13H,1-10H2;8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t;8-/m.0/s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 410.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 2755920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).