1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid

C28H45N3O6 — CID 137440162

IUPAC1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CNC(=O)OCc1ccccc1)C(=O)O.NC1(C2CCCCC2)CCCCC1
InChIInChI=1S/C16H22N2O6.C12H23N/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11;13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20);11H,1-10,13H2/t12-;/m1./s1
InChIKeyIVPNJTYFRXKHSR-UTONKHPSSA-N
MW519.68 g/mol
LogP5.12
Rot. Bonds7

About 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid

1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 137440162) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID137440162
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC Name1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CNC(=O)OCc1ccccc1)C(=O)O.NC1(C2CCCCC2)CCCCC1
InChIInChI=1S/C16H22N2O6.C12H23N/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11;13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20);11H,1-10,13H2/t12-;/m1./s1
InChIKeyIVPNJTYFRXKHSR-UTONKHPSSA-N
XLogP5.12
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate
CID 11561288
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate
CID 59947197
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
(2S)-4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 161141671

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid (CID 137440162) is 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)N[C@H](CNC(=O)OCc1ccccc1)C(=O)O.NC1(C2CCCCC2)CCCCC1.
What is the InChIKey of 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is IVPNJTYFRXKHSR-UTONKHPSSA-N. The full InChI is InChI=1S/C16H22N2O6.C12H23N/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11;13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20);11H,1-10,13H2/t12-;/m1./s1.
What are the key properties of 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid?
1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 519.68 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 137440162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).