methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate

C9H19NO4 — CID 104644967

IUPACmethyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNC(C)CCO
InChIInChI=1S/C9H19NO4/c1-7(4-5-11)10-6-9(2,13)8(12)14-3/h7,10-11,13H,4-6H2,1-3H3
InChIKeyLFLPDLNDQNBWCA-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.73
Rot. Bonds6

About methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate

methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate (PubChem CID 104644967) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate
PubChem CID104644967
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Namemethyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNC(C)CCO
InChIInChI=1S/C9H19NO4/c1-7(4-5-11)10-6-9(2,13)8(12)14-3/h7,10-11,13H,4-6H2,1-3H3
InChIKeyLFLPDLNDQNBWCA-UHFFFAOYSA-N
XLogP-0.73
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-3-(5-hydroxypentan-2-ylamino)-2-methylpropanoate
CID 104644757
methyl 2-hydroxy-2-methyl-3-(pentan-2-ylamino)propanoate
CID 104643624
methyl 2-hydroxy-3-(1-methoxypropan-2-ylamino)-2-methylpropanoate
CID 104643639
methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate
CID 79624794
methyl 2-[(2-hydroxy-3-methoxy-2-methyl-3-oxopropyl)amino]-4-methylpentanoate
CID 104644259
methyl 2-hydroxy-2-methyl-3-(1-thiophen-2-ylpropan-2-ylamino)propanoate
CID 104644473
methyl 3-(1-hydroxypropan-2-ylamino)-2,2-dimethylpropanoate
CID 79623523
methyl 2-hydroxy-3-(1-methoxypentan-2-ylamino)-2-methylpropanoate
CID 104644556
methyl 2-hydroxy-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644838
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
tert-butyl (2R)-2-hydroxy-2-methyl-3-[[(2R)-4-methylpentan-2-yl]amino]propanoate
CID 97308748
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate?
The IUPAC name of methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate (CID 104644967) is methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate?
The canonical SMILES for methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate is COC(=O)C(C)(O)CNC(C)CCO.
What is the InChIKey of methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate?
The InChIKey is LFLPDLNDQNBWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-7(4-5-11)10-6-9(2,13)8(12)14-3/h7,10-11,13H,4-6H2,1-3H3.
What are the key properties of methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate?
methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate has a molecular weight of 205.25 g/mol, XLogP of -0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate is sourced from PubChem (CID 104644967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).