methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C13H26N2O4 — CID 122173697

IUPACmethyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)15-9-7-6-8-10(14-4)11(16)18-5/h10,14H,6-9H2,1-5H3,(H,15,17)/t10-/m0/s1
InChIKeyATSCGDYAWPLBOE-JTQLQIEISA-N
MW274.36 g/mol
LogP1.44
Rot. Bonds7

About methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 122173697) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID122173697
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Namemethyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)15-9-7-6-8-10(14-4)11(16)18-5/h10,14H,6-9H2,1-5H3,(H,15,17)/t10-/m0/s1
InChIKeyATSCGDYAWPLBOE-JTQLQIEISA-N
XLogP1.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 155642918
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
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
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170538910
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 122173697) is methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is ATSCGDYAWPLBOE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)15-9-7-6-8-10(14-4)11(16)18-5/h10,14H,6-9H2,1-5H3,(H,15,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 274.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 122173697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).