methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate

C11H21NO4 — CID 159698118

IUPACmethyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CO
InChIInChI=1S/C11H21NO4/c1-7(2)5-9(11(15)16-4)12-10(14)8(3)6-13/h7-9,13H,5-6H2,1-4H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyMXGUCRZLVGTTDA-IUCAKERBSA-N
MW231.29 g/mol
LogP0.32
Rot. Bonds6

About methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate (PubChem CID 159698118) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
PubChem CID159698118
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CO
InChIInChI=1S/C11H21NO4/c1-7(2)5-9(11(15)16-4)12-10(14)8(3)6-13/h7-9,13H,5-6H2,1-4H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyMXGUCRZLVGTTDA-IUCAKERBSA-N
XLogP0.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
CID 104685550
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
CID 129012241
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 10390668
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
methyl (2S)-2-[[(2S)-2-hydroxypentanoyl]amino]-4-methylpentanoate
CID 58691175

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate (CID 159698118) is methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CO.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is MXGUCRZLVGTTDA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)5-9(11(15)16-4)12-10(14)8(3)6-13/h7-9,13H,5-6H2,1-4H3,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 231.29 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 159698118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).