N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid

C23H45N3O6 — CID 159337089

IUPACN-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=CCOC[C@H](NC)C(=O)O.CN[C@@H](CO)C(=O)O
InChIInChI=1S/C12H23N.C7H13NO3.C4H9NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-11-5-6(8-2)7(9)10;1-5-3(2-6)4(7)8/h11-13H,1-10H2;3,6,8H,1,4-5H2,2H3,(H,9,10);3,5-6H,2H2,1H3,(H,7,8)/t;6-;3-/m.00/s1
InChIKeyZKYWZWKLUJLBLQ-GGJDNTSPSA-N
MW459.63 g/mol
LogP1.75
Rot. Bonds11

About N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid

N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid (PubChem CID 159337089) has the molecular formula C23H45N3O6 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid
PubChem CID159337089
Molecular FormulaC23H45N3O6
Molecular Weight459.63 g/mol
Exact Mass459.33
IUPAC NameN-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=CCOC[C@H](NC)C(=O)O.CN[C@@H](CO)C(=O)O
InChIInChI=1S/C12H23N.C7H13NO3.C4H9NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-11-5-6(8-2)7(9)10;1-5-3(2-6)4(7)8/h11-13H,1-10H2;3,6,8H,1,4-5H2,2H3,(H,9,10);3,5-6H,2H2,1H3,(H,7,8)/t;6-;3-/m.00/s1
InChIKeyZKYWZWKLUJLBLQ-GGJDNTSPSA-N
XLogP1.75
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid (CID 159337089) is N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid is C1CCC(NC2CCCCC2)CC1.C=CCOC[C@H](NC)C(=O)O.CN[C@@H](CO)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid?
The InChIKey is ZKYWZWKLUJLBLQ-GGJDNTSPSA-N. The full InChI is InChI=1S/C12H23N.C7H13NO3.C4H9NO3/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-11-5-6(8-2)7(9)10;1-5-3(2-6)4(7)8/h11-13H,1-10H2;3,6,8H,1,4-5H2,2H3,(H,9,10);3,5-6H,2H2,1H3,(H,7,8)/t;6-;3-/m.00/s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid?
N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid has a molecular weight of 459.63 g/mol, XLogP of 1.75, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2S)-3-hydroxy-2-(methylamino)propanoic acid;(2S)-2-(methylamino)-3-prop-2-enoxypropanoic acid is sourced from PubChem (CID 159337089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).