N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid

C24H36N2O4 — CID 21140054

IUPACN-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=COC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4.C12H23N/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-7,10H,1,8H2,(H,13,16)(H,14,15);11-13H,1-10H2/t10-;/m0./s1
InChIKeyGNGIRZHRNUHEDE-PPHPATTJSA-N
MW416.56 g/mol
LogP4.79
Rot. Bonds7

About N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid

N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid (PubChem CID 21140054) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid
PubChem CID21140054
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC NameN-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=COC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4.C12H23N/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-7,10H,1,8H2,(H,13,16)(H,14,15);11-13H,1-10H2/t10-;/m0./s1
InChIKeyGNGIRZHRNUHEDE-PPHPATTJSA-N
XLogP4.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 166177288
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
CID 71352551
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid
CID 156884478
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
CID 123189621

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid (CID 21140054) is N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid is C1CCC(NC2CCCCC2)CC1.C=COC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid?
The InChIKey is GNGIRZHRNUHEDE-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13NO4.C12H23N/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-7,10H,1,8H2,(H,13,16)(H,14,15);11-13H,1-10H2/t10-;/m0./s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid?
N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid has a molecular weight of 416.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 21140054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).