ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate

C14H29N2O5P — CID 59796220

IUPACethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate
SMILESCCCCC(NP(C)(=O)NC(C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H29N2O5P/c1-6-9-10-12(14(18)21-8-3)16-22(5,19)15-11(4)13(17)20-7-2/h11-12H,6-10H2,1-5H3,(H2,15,16,19)
InChIKeyMGFOMKIHDMQHPV-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.06
Rot. Bonds11

About ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate

ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate (PubChem CID 59796220) has the molecular formula C14H29N2O5P and a molecular weight of 336.37 g/mol. Its IUPAC name is ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate
PubChem CID59796220
Molecular FormulaC14H29N2O5P
Molecular Weight336.37 g/mol
Exact Mass336.18
IUPAC Nameethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate
SMILESCCCCC(NP(C)(=O)NC(C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H29N2O5P/c1-6-9-10-12(14(18)21-8-3)16-22(5,19)15-11(4)13(17)20-7-2/h11-12H,6-10H2,1-5H3,(H2,15,16,19)
InChIKeyMGFOMKIHDMQHPV-UHFFFAOYSA-N
XLogP2.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylhexanoate
CID 12714009
ethyl 2-[[dimethyl(methylimino)-λ5-phosphanyl]amino]propanoate
CID 58445974
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
ethyl 2-[[dimethyl(methylimino)-λ5-phosphanyl]amino]propanoate;methane
CID 161235723
ethyl (2S)-2-[[chloro(methoxymethyl)phosphoryl]amino]propanoate
CID 130324026
ethyl 2-(fluoroamino)propanoate
CID 89108988
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476
ethyl 2-(2-methylpropylamino)nonanoate
CID 55224125
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
ethyl 2-ethylidene-3-methylheptanoate
CID 86741679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate?
The IUPAC name of ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate (CID 59796220) is ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate.
What is the SMILES notation for ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate?
The canonical SMILES for ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate is CCCCC(NP(C)(=O)NC(C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate?
The InChIKey is MGFOMKIHDMQHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O5P/c1-6-9-10-12(14(18)21-8-3)16-22(5,19)15-11(4)13(17)20-7-2/h11-12H,6-10H2,1-5H3,(H2,15,16,19).
What are the key properties of ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate?
ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate has a molecular weight of 336.37 g/mol, XLogP of 2.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(1-ethoxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]hexanoate is sourced from PubChem (CID 59796220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).