methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate

C13H24N2O6 — CID 101428770

IUPACmethyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate
SMILESCCOC(=O)N(C(=O)OCC)[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C13H24N2O6/c1-4-20-12(17)15(13(18)21-5-2)10(11(16)19-3)8-6-7-9-14/h10H,4-9,14H2,1-3H3/t10-/m0/s1
InChIKeyJNZDUMVDJRDIOO-JTQLQIEISA-N
MW304.34 g/mol
LogP1.27
Rot. Bonds8

About methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate

methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate (PubChem CID 101428770) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate
PubChem CID101428770
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Namemethyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate
SMILESCCOC(=O)N(C(=O)OCC)[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C13H24N2O6/c1-4-20-12(17)15(13(18)21-5-2)10(11(16)19-3)8-6-7-9-14/h10H,4-9,14H2,1-3H3/t10-/m0/s1
InChIKeyJNZDUMVDJRDIOO-JTQLQIEISA-N
XLogP1.27
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 9209525
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
ethyl (2S)-6-amino-2-formamidohexanoate
CID 57231978
methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
CID 56990852
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
1-O-ethyl 7-O-methyl (Z,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhept-2-enedioate
CID 59050686
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pentanoate
CID 11036865
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate (CID 101428770) is methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate is CCOC(=O)N(C(=O)OCC)[C@@H](CCCCN)C(=O)OC.
What is the InChIKey of methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate?
The InChIKey is JNZDUMVDJRDIOO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O6/c1-4-20-12(17)15(13(18)21-5-2)10(11(16)19-3)8-6-7-9-14/h10H,4-9,14H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate?
methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate has a molecular weight of 304.34 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate is sourced from PubChem (CID 101428770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).