methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate

C10H21NO3 — CID 165095500

IUPACmethyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(O)C(C)C)C(C)C
InChIInChI=1S/C10H21NO3/c1-6(2)8(10(13)14-5)11-9(12)7(3)4/h6-9,11-12H,1-5H3/t8-,9?/m0/s1
InChIKeyXKWJBRLKXWEGHD-IENPIDJESA-N
MW203.28 g/mol
LogP0.75
Rot. Bonds5

About methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate

methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate (PubChem CID 165095500) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
PubChem CID165095500
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Namemethyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(O)C(C)C)C(C)C
InChIInChI=1S/C10H21NO3/c1-6(2)8(10(13)14-5)11-9(12)7(3)4/h6-9,11-12H,1-5H3/t8-,9?/m0/s1
InChIKeyXKWJBRLKXWEGHD-IENPIDJESA-N
XLogP0.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate
CID 113494507
2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]butanoic acid
CID 115352711
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
CID 63821804
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl (2R)-2-(2-chlorosulfonylhydrazinyl)-3-methylbutanoate
CID 18727226
methyl (2S,3R)-3-hydroxy-2-(methylamino)butanoate
CID 11615188
1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane
CID 159607588
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate (CID 165095500) is methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(O)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate?
The InChIKey is XKWJBRLKXWEGHD-IENPIDJESA-N. The full InChI is InChI=1S/C10H21NO3/c1-6(2)8(10(13)14-5)11-9(12)7(3)4/h6-9,11-12H,1-5H3/t8-,9?/m0/s1.
What are the key properties of methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate has a molecular weight of 203.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate is sourced from PubChem (CID 165095500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).