N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride

C27H45ClN2O4 — CID 68946003

IUPACN-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C15H21NO4.C12H23N.ClH/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18);11-13H,1-10H2;1H/t15-;;/m0../s1
InChIKeyGBJLIYJBOXFRBA-CKUXDGONSA-N
MW497.12 g/mol
LogP6.26
Rot. Bonds6

About N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride

N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride (PubChem CID 68946003) has the molecular formula C27H45ClN2O4 and a molecular weight of 497.12 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
PubChem CID68946003
Molecular FormulaC27H45ClN2O4
Molecular Weight497.12 g/mol
Exact Mass496.31
IUPAC NameN-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
SMILESC1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C15H21NO4.C12H23N.ClH/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18);11-13H,1-10H2;1H/t15-;;/m0../s1
InChIKeyGBJLIYJBOXFRBA-CKUXDGONSA-N
XLogP6.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.12
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 162214178
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
2-(cyclopropylamino)-2-methyl-3-phenylpropanoic acid
CID 114988664
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid
CID 66962000
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
tert-butyl N-[2-(oxiran-2-yl)-1-phenylpropan-2-yl]carbamate
CID 87172993
3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171703053
(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S)-1-methylpyrrolidin-2-yl]-3-oxopropanoic acid
CID 67904252
tert-butyl N-[4-(2,3-dihydro-1H-inden-2-ylamino)cyclohexyl]carbamate;ethane
CID 91059787

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride (CID 68946003) is N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride is C1CCC(NC2CCCCC2)CC1.CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O.Cl.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride?
The InChIKey is GBJLIYJBOXFRBA-CKUXDGONSA-N. The full InChI is InChI=1S/C15H21NO4.C12H23N.ClH/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18);11-13H,1-10H2;1H/t15-;;/m0../s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride?
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride has a molecular weight of 497.12 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 68946003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).