[(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate

C8H16N2O6 — CID 156849778

IUPAC[(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNCOC(=O)C(O)CN
InChIInChI=1S/C8H16N2O6/c1-15-7(13)6(12)3-10-4-16-8(14)5(11)2-9/h5-6,10-12H,2-4,9H2,1H3
InChIKeyIPWSCPVAFDRJLS-UHFFFAOYSA-N
MW236.22 g/mol
LogP-3.07
Rot. Bonds7

About [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate

[(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate (PubChem CID 156849778) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate.

Molecular Properties

Compound Name[(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate
PubChem CID156849778
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name[(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNCOC(=O)C(O)CN
InChIInChI=1S/C8H16N2O6/c1-15-7(13)6(12)3-10-4-16-8(14)5(11)2-9/h5-6,10-12H,2-4,9H2,1H3
InChIKeyIPWSCPVAFDRJLS-UHFFFAOYSA-N
XLogP-3.07
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-3.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxypropanoic acid
CID 10899749
(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxypropanoic acid
CID 11264189
3-((tert-Butoxycarbonyl)amino)-2-hydroxypropanoic acid
CID 12959850
Methyl 3-{[(tert-butoxy)carbonyl]amino}-2-hydroxypropanoate
CID 19756641
Ethyl 3-[(tert-butoxycarbonyl)amino]-2-hydroxypropanoate
CID 86617818
N-BOC-(S)-isoserine methyl ester
CID 18652472
[2-Hydroxy-3-(methylamino)propyl] 2,2-dimethyl-3-(methylamino)propanoate
CID 20768422
2-Hydroxy-3-(hydroxymethylamino)propanoic acid
CID 21532207
3-[(3-Butoxy-2-hydroxy-3-oxopropyl)amino]-2-hydroxypropanoic acid
CID 53676649
2-(3-Amino-2-hydroxypropanoyl)oxy-3-(methylamino)propanoic acid
CID 53851215
1-Aminoethyl 2-hydroxypropanoate;morpholine
CID 69007653
1-Aminopropyl 2-hydroxypropanoate;morpholine
CID 70299916

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate?
The IUPAC name of [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate (CID 156849778) is [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate.
What is the SMILES notation for [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate?
The canonical SMILES for [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate is COC(=O)C(O)CNCOC(=O)C(O)CN.
What is the InChIKey of [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate?
The InChIKey is IPWSCPVAFDRJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6/c1-15-7(13)6(12)3-10-4-16-8(14)5(11)2-9/h5-6,10-12H,2-4,9H2,1H3.
What are the key properties of [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate?
[(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate has a molecular weight of 236.22 g/mol, XLogP of -3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxy-3-methoxy-3-oxopropyl)amino]methyl 3-amino-2-hydroxypropanoate is sourced from PubChem (CID 156849778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).