methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate

C14H30N4O3 — CID 59712783

IUPACmethyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate
SMILESCNCCCCN[C@H](CCCC/N=C(/N)OC)C(=O)OC
InChIInChI=1S/C14H30N4O3/c1-16-9-6-7-10-17-12(13(19)20-2)8-4-5-11-18-14(15)21-3/h12,16-17H,4-11H2,1-3H3,(H2,15,18)/t12-/m1/s1
InChIKeyXILYDVDXTOFSHP-GFCCVEGCSA-N
MW302.42 g/mol
LogP0.25
Rot. Bonds12

About methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate

methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate (PubChem CID 59712783) has the molecular formula C14H30N4O3 and a molecular weight of 302.42 g/mol. Its IUPAC name is methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate
PubChem CID59712783
Molecular FormulaC14H30N4O3
Molecular Weight302.42 g/mol
Exact Mass302.23
IUPAC Namemethyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate
SMILESCNCCCCN[C@H](CCCC/N=C(/N)OC)C(=O)OC
InChIInChI=1S/C14H30N4O3/c1-16-9-6-7-10-17-12(13(19)20-2)8-4-5-11-18-14(15)21-3/h12,16-17H,4-11H2,1-3H3,(H2,15,18)/t12-/m1/s1
InChIKeyXILYDVDXTOFSHP-GFCCVEGCSA-N
XLogP0.25
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-6-(methylamino)-2-(phosphanylidynemethylamino)hexanoate
CID 164996696
methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate
CID 66222372
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
methyl 2-(propylamino)octanoate
CID 60795997
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate
CID 157301898
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
amino 2,6-bis(methylamino)hexanoate;cyclohexane
CID 123196847
methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate
CID 126723432
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate?
The IUPAC name of methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate (CID 59712783) is methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate.
What is the SMILES notation for methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate?
The canonical SMILES for methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate is CNCCCCN[C@H](CCCC/N=C(/N)OC)C(=O)OC.
What is the InChIKey of methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate?
The InChIKey is XILYDVDXTOFSHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H30N4O3/c1-16-9-6-7-10-17-12(13(19)20-2)8-4-5-11-18-14(15)21-3/h12,16-17H,4-11H2,1-3H3,(H2,15,18)/t12-/m1/s1.
What are the key properties of methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate?
methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate has a molecular weight of 302.42 g/mol, XLogP of 0.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-[[amino(methoxy)methylidene]amino]-2-[4-(methylamino)butylamino]hexanoate is sourced from PubChem (CID 59712783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).