methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate

C11H20N2O6 — CID 11219607

IUPACmethyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
SMILESCOC(=O)NCCCC[C@H](NC(=O)OC)C(=O)OC
InChIInChI=1S/C11H20N2O6/c1-17-9(14)8(13-11(16)19-3)6-4-5-7-12-10(15)18-2/h8H,4-7H2,1-3H3,(H,12,15)(H,13,16)/t8-/m0/s1
InChIKeyKKPDAYYVJRGBGF-QMMMGPOBSA-N
MW276.29 g/mol
LogP0.41
Rot. Bonds7

About methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate

methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate (PubChem CID 11219607) has the molecular formula C11H20N2O6 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
PubChem CID11219607
Molecular FormulaC11H20N2O6
Molecular Weight276.29 g/mol
Exact Mass276.13
IUPAC Namemethyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
SMILESCOC(=O)NCCCC[C@H](NC(=O)OC)C(=O)OC
InChIInChI=1S/C11H20N2O6/c1-17-9(14)8(13-11(16)19-3)6-4-5-7-12-10(15)18-2/h8H,4-7H2,1-3H3,(H,12,15)(H,13,16)/t8-/m0/s1
InChIKeyKKPDAYYVJRGBGF-QMMMGPOBSA-N
XLogP0.41
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
methyl N-[(5S)-11-aminooxy-1-(methoxycarbonylamino)-6-oxoundecan-5-yl]carbamate
CID 158264935
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
CID 54140960
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl 2-chloro-6-(methoxycarbonylamino)hexanoate
CID 131859175
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
methyl N-[7-(methoxycarbonylamino)-2-methylheptan-3-yl]carbamate
CID 140837720
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
methyl 4-chloro-2-(methoxycarbonylamino)butanoate
CID 175350926
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate (CID 11219607) is methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate is COC(=O)NCCCC[C@H](NC(=O)OC)C(=O)OC.
What is the InChIKey of methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate?
The InChIKey is KKPDAYYVJRGBGF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O6/c1-17-9(14)8(13-11(16)19-3)6-4-5-7-12-10(15)18-2/h8H,4-7H2,1-3H3,(H,12,15)(H,13,16)/t8-/m0/s1.
What are the key properties of methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate?
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate has a molecular weight of 276.29 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate is sourced from PubChem (CID 11219607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).