methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate

C12H25NO3 — CID 114492798

IUPACmethyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NCC(C)(O)C(C)C)C(C)C
InChIInChI=1S/C12H25NO3/c1-8(2)10(11(14)16-6)13-7-12(5,15)9(3)4/h8-10,13,15H,7H2,1-6H3
InChIKeyQTPUMHVBOAHLPY-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.18
Rot. Bonds6

About methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate

methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate (PubChem CID 114492798) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate
PubChem CID114492798
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NCC(C)(O)C(C)C)C(C)C
InChIInChI=1S/C12H25NO3/c1-8(2)10(11(14)16-6)13-7-12(5,15)9(3)4/h8-10,13,15H,7H2,1-6H3
InChIKeyQTPUMHVBOAHLPY-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
methyl 2-[(2-hydroxy-2-phenylpropyl)amino]-3-methylbutanoate
CID 62375494
dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate
CID 114497667
methyl 3-methyl-2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]butanoate
CID 107441353
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate
CID 60873203
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 21309732
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
CID 165095500
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 66002819

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate (CID 114492798) is methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate is COC(=O)C(NCC(C)(O)C(C)C)C(C)C.
What is the InChIKey of methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate?
The InChIKey is QTPUMHVBOAHLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-8(2)10(11(14)16-6)13-7-12(5,15)9(3)4/h8-10,13,15H,7H2,1-6H3.
What are the key properties of methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate?
methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate has a molecular weight of 231.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate is sourced from PubChem (CID 114492798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).