methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate

C9H17NO3 — CID 160509154

IUPACmethyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate
SMILES[2H][13C@H]([C@H]([13NH]C(C)=O)C(=O)OC)C([2H])(C)[13CH3]
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t8-/m0/s1/i1+1,5+1D,6D,10-1/t5-,6?,8-
InChIKeyIIGAKARAJMXVOZ-ZQIQETFWSA-N
MW190.23 g/mol
LogP0.71
Rot. Bonds4

About methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate

methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate (PubChem CID 160509154) has the molecular formula C9H17NO3 and a molecular weight of 190.23 g/mol. Its IUPAC name is methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate
PubChem CID160509154
Molecular FormulaC9H17NO3
Molecular Weight190.23 g/mol
Exact Mass190.14
IUPAC Namemethyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate
SMILES[2H][13C@H]([C@H]([13NH]C(C)=O)C(=O)OC)C([2H])(C)[13CH3]
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t8-/m0/s1/i1+1,5+1D,6D,10-1/t5-,6?,8-
InChIKeyIIGAKARAJMXVOZ-ZQIQETFWSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-2-amino-2,3-dideuterio-4-methylpentanoate;hydrochloride
CID 135890686
methanol;methyl 2-hydroxypropanoate
CID 157321309
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
methyl 2-chloropropanoate;stannane
CID 173428193
hydron;methyl 2-tellanylpropanoate
CID 174889202
(1-methoxy-1-oxopropan-2-yl)azanium chloride
CID 10931506
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate
CID 132579014
methyl 4-amino-2-(hydroxycarbamoyl)-4-oxobutanoate
CID 174476888
methyl 2-methylpropanoate;titanium
CID 174633551

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate?
The IUPAC name of methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate (CID 160509154) is methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate.
What is the SMILES notation for methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate?
The canonical SMILES for methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate is [2H][13C@H]([C@H]([13NH]C(C)=O)C(=O)OC)C([2H])(C)[13CH3].
What is the InChIKey of methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate?
The InChIKey is IIGAKARAJMXVOZ-ZQIQETFWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)5-8(9(12)13-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t8-/m0/s1/i1+1,5+1D,6D,10-1/t5-,6?,8-.
What are the key properties of methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate?
methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate has a molecular weight of 190.23 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(acetyl(13N)amino)-3,4-dideuterio-4-methyl(3,5-13C2)pentanoate is sourced from PubChem (CID 160509154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).