N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid

C31H44N2O5 — CID 74324961

IUPACN-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(OCc1ccccc1)C(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO5.C12H23N/c1-14(24-12-15-8-4-2-5-9-15)17(18(21)22)20-19(23)25-13-16-10-6-3-7-11-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22);11-13H,1-10H2
InChIKeyFBQGKIIVCFVSBB-UHFFFAOYSA-N
MW524.70 g/mol
LogP6.21
Rot. Bonds10

About N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid

N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 74324961) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID74324961
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC NameN-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(OCc1ccccc1)C(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO5.C12H23N/c1-14(24-12-15-8-4-2-5-9-15)17(18(21)22)20-19(23)25-13-16-10-6-3-7-11-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22);11-13H,1-10H2
InChIKeyFBQGKIIVCFVSBB-UHFFFAOYSA-N
XLogP6.21
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid (CID 74324961) is N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid is C1CCC(NC2CCCCC2)CC1.CC(OCc1ccccc1)C(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is FBQGKIIVCFVSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5.C12H23N/c1-14(24-12-15-8-4-2-5-9-15)17(18(21)22)20-19(23)25-13-16-10-6-3-7-11-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 524.70 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 74324961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).