methylamino 2,6-bis(ethoxycarbonylamino)hexanoate

C13H25N3O6 — CID 121420951

IUPACmethylamino 2,6-bis(ethoxycarbonylamino)hexanoate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)ONC
InChIInChI=1S/C13H25N3O6/c1-4-20-12(18)15-9-7-6-8-10(11(17)22-14-3)16-13(19)21-5-2/h10,14H,4-9H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyGNYFFDNHIYJCKQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.70
Rot. Bonds10

About methylamino 2,6-bis(ethoxycarbonylamino)hexanoate

methylamino 2,6-bis(ethoxycarbonylamino)hexanoate (PubChem CID 121420951) has the molecular formula C13H25N3O6 and a molecular weight of 319.36 g/mol. Its IUPAC name is methylamino 2,6-bis(ethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethylamino 2,6-bis(ethoxycarbonylamino)hexanoate
PubChem CID121420951
Molecular FormulaC13H25N3O6
Molecular Weight319.36 g/mol
Exact Mass319.17
IUPAC Namemethylamino 2,6-bis(ethoxycarbonylamino)hexanoate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)ONC
InChIInChI=1S/C13H25N3O6/c1-4-20-12(18)15-9-7-6-8-10(11(17)22-14-3)16-13(19)21-5-2/h10,14H,4-9H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyGNYFFDNHIYJCKQ-UHFFFAOYSA-N
XLogP0.70
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.70
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603854
ethyl 2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603912
ethyl N-[1-aminooxy-7-(ethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate;iodomethane
CID 163834856
(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
CID 54140960
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
ethyl N-[8-(ethoxycarbonylamino)-2,2-dimethyloctan-4-yl]carbamate
CID 158492802
ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial
CID 90701699
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
prop-2-enyl 2-(octoxycarbonylamino)-6-[4-[[5-(octoxycarbonylamino)-6-oxo-6-prop-2-enoxyhexyl]carbamoyloxy]butoxycarbonylamino]hexanoate
CID 58225453
ethyl N-[7-(ethoxycarbonylamino)-2,3-dimethylheptan-2-yl]carbamate
CID 22635139

Frequently Asked Questions

What is the IUPAC name of methylamino 2,6-bis(ethoxycarbonylamino)hexanoate?
The IUPAC name of methylamino 2,6-bis(ethoxycarbonylamino)hexanoate (CID 121420951) is methylamino 2,6-bis(ethoxycarbonylamino)hexanoate.
What is the SMILES notation for methylamino 2,6-bis(ethoxycarbonylamino)hexanoate?
The canonical SMILES for methylamino 2,6-bis(ethoxycarbonylamino)hexanoate is CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)ONC.
What is the InChIKey of methylamino 2,6-bis(ethoxycarbonylamino)hexanoate?
The InChIKey is GNYFFDNHIYJCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O6/c1-4-20-12(18)15-9-7-6-8-10(11(17)22-14-3)16-13(19)21-5-2/h10,14H,4-9H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of methylamino 2,6-bis(ethoxycarbonylamino)hexanoate?
methylamino 2,6-bis(ethoxycarbonylamino)hexanoate has a molecular weight of 319.36 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino 2,6-bis(ethoxycarbonylamino)hexanoate is sourced from PubChem (CID 121420951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).