N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C33H48N2O5 — CID 53229926

IUPACN-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m1./s1
InChIKeyFDNJRKLIHBJXIR-GMUIIQOCSA-N
MW552.76 g/mol
LogP7.03
Rot. Bonds9

About N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 53229926) has the molecular formula C33H48N2O5 and a molecular weight of 552.76 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID53229926
Molecular FormulaC33H48N2O5
Molecular Weight552.76 g/mol
Exact Mass552.36
IUPAC NameN-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m1./s1
InChIKeyFDNJRKLIHBJXIR-GMUIIQOCSA-N
XLogP7.03
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 53229926) is N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is C1CCC(NC2CCCCC2)CC1.CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FDNJRKLIHBJXIR-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m1./s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 552.76 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 53229926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).