methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate

C17H30N2O3 — CID 70702377

IUPACmethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H30N2O3/c1-22-17(21)15(13-10-6-3-7-11-13)19-16(20)14(18)12-8-4-2-5-9-12/h12-15H,2-11,18H2,1H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyOKDSUFKRCPUSAX-GJZGRUSLSA-N
MW310.44 g/mol
LogP2.13
Rot. Bonds5

About methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate

methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate (PubChem CID 70702377) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate
PubChem CID70702377
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H30N2O3/c1-22-17(21)15(13-10-6-3-7-11-13)19-16(20)14(18)12-8-4-2-5-9-12/h12-15H,2-11,18H2,1H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyOKDSUFKRCPUSAX-GJZGRUSLSA-N
XLogP2.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
CID 126679555
2-amino-2-cyclohexyl-N-methylacetamide
CID 66931955
(2S)-2-amino-N-cyclobutyl-2-cyclohexylacetamide
CID 70337031
2-amino-2-cyclohexyl-N-methylacetamide;hydrochloride
CID 66985507
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-2-cyclohexylacetic acid
CID 11852020
tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate
CID 59137222
methyl 2-acetamido-2-cyclopropylacetate
CID 121215489
methyl 2-bromo-2-cyclodecylacetate
CID 89276662
methyl 2-cyclohexyl-2-[[3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]acetate
CID 91596177
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl 2-(2-adamantylcarbamoylamino)-2-cyclohexylacetate
CID 66593077
methyl 2-cyclohexyl-2-(2-methoxyethylamino)acetate
CID 62540326

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate (CID 70702377) is methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate is COC(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate?
The InChIKey is OKDSUFKRCPUSAX-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-22-17(21)15(13-10-6-3-7-11-13)19-16(20)14(18)12-8-4-2-5-9-12/h12-15H,2-11,18H2,1H3,(H,19,20)/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate?
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate has a molecular weight of 310.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate is sourced from PubChem (CID 70702377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).