methyl 2-(2,2-dihydroxyethylamino)propanoate

C6H13NO4 — CID 150482479

IUPACmethyl 2-(2,2-dihydroxyethylamino)propanoate
SMILESCOC(=O)C(C)NCC(O)O
InChIInChI=1S/C6H13NO4/c1-4(6(10)11-2)7-3-5(8)9/h4-5,7-9H,3H2,1-2H3
InChIKeyHUCQSJIFILCWFB-UHFFFAOYSA-N
MW163.17 g/mol
LogP-1.55
Rot. Bonds4

About methyl 2-(2,2-dihydroxyethylamino)propanoate

methyl 2-(2,2-dihydroxyethylamino)propanoate (PubChem CID 150482479) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is methyl 2-(2,2-dihydroxyethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dihydroxyethylamino)propanoate
PubChem CID150482479
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Namemethyl 2-(2,2-dihydroxyethylamino)propanoate
SMILESCOC(=O)C(C)NCC(O)O
InChIInChI=1S/C6H13NO4/c1-4(6(10)11-2)7-3-5(8)9/h4-5,7-9H,3H2,1-2H3
InChIKeyHUCQSJIFILCWFB-UHFFFAOYSA-N
XLogP-1.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2S)-2-hydroxypropyl]amino]propanoate
CID 106931964
methyl (2S)-2-(2-ethylbutylamino)propanoate
CID 43723607
methyl 2-[[2-hydroxy-3-(2-methoxyethoxy)propyl]amino]propanoate
CID 106989632
methyl 2-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]propanoate
CID 61499553
methyl 2-[(2-hydroxy-3-pyrazol-1-ylpropyl)amino]propanoate
CID 61499693
methyl 2-(cyclopropylmethylamino)propanoate
CID 60780744
methyl (2S)-2-(3,3-dimethylbutylamino)propanoate
CID 54129426
ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
CID 102905223
methyl 2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate
CID 60691190
methyl 2-(1,1-difluoropropan-2-ylamino)propanoate
CID 102869349
methyl 2-hydroxy-3-(propan-2-ylamino)propanoate
CID 103491574
methyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]propanoate
CID 66173751

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dihydroxyethylamino)propanoate?
The IUPAC name of methyl 2-(2,2-dihydroxyethylamino)propanoate (CID 150482479) is methyl 2-(2,2-dihydroxyethylamino)propanoate.
What is the SMILES notation for methyl 2-(2,2-dihydroxyethylamino)propanoate?
The canonical SMILES for methyl 2-(2,2-dihydroxyethylamino)propanoate is COC(=O)C(C)NCC(O)O.
What is the InChIKey of methyl 2-(2,2-dihydroxyethylamino)propanoate?
The InChIKey is HUCQSJIFILCWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c1-4(6(10)11-2)7-3-5(8)9/h4-5,7-9H,3H2,1-2H3.
What are the key properties of methyl 2-(2,2-dihydroxyethylamino)propanoate?
methyl 2-(2,2-dihydroxyethylamino)propanoate has a molecular weight of 163.17 g/mol, XLogP of -1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dihydroxyethylamino)propanoate is sourced from PubChem (CID 150482479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).