methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate

C8H17NO5 — CID 87617238

IUPACmethyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate
SMILESCOC(=O)CCNC(CO)(CO)CO
InChIInChI=1S/C8H17NO5/c1-14-7(13)2-3-9-8(4-10,5-11)6-12/h9-12H,2-6H2,1H3
InChIKeyCJUQXGTZVKZZBN-UHFFFAOYSA-N
MW207.23 g/mol
LogP-2.15
Rot. Bonds7

About methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate

methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate (PubChem CID 87617238) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate
PubChem CID87617238
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Namemethyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate
SMILESCOC(=O)CCNC(CO)(CO)CO
InChIInChI=1S/C8H17NO5/c1-14-7(13)2-3-9-8(4-10,5-11)6-12/h9-12H,2-6H2,1H3
InChIKeyCJUQXGTZVKZZBN-UHFFFAOYSA-N
XLogP-2.15
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate with MolForge

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Related Compounds

Propanoic acid, 3-[(2-hydroxy-1,1-dimethylethyl)amino]-2-methyl-
CID 43538678
Propanoic acid, 3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-2-methyl-
CID 88894421
tert-Butyl 3-((2-hydroxyethyl)amino)propanoate
CID 18693831
N-(tris(hydroxymethyl)methyl)-beta-alanine
CID 10418393
N-(bis(hydroxymethyl)methyl)-beta-alanine
CID 65313939
N-[1,1-bis(hydroxymethyl)ethyl]-beta-alanine
CID 81963088
2-[[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103261500
2-[[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid
CID 107853907
3,3,3-Trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid
CID 107866351
Ethyl 3-(1,3-dihydroxypropan-2-ylamino)-2-fluorobutanoate
CID 115774779
3-[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]-2,2-difluoropropanoic acid
CID 165789083
N-(2-Hydroxy-1-methylethyl)-beta-alanine 2-hydroxyethyl ester
CID 170854619

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate (CID 87617238) is methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate is COC(=O)CCNC(CO)(CO)CO.
What is the InChIKey of methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate?
The InChIKey is CJUQXGTZVKZZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5/c1-14-7(13)2-3-9-8(4-10,5-11)6-12/h9-12H,2-6H2,1H3.
What are the key properties of methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate?
methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate has a molecular weight of 207.23 g/mol, XLogP of -2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propanoate is sourced from PubChem (CID 87617238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).