methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate

C9H17NO3 — CID 57128770

IUPACmethyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate
SMILES[2H]CC(=O)N[C@@H](CC(C)C)C(=O)OC
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/i3D
InChIKeyIIGAKARAJMXVOZ-ZDQGRFARSA-N
MW188.25 g/mol
LogP0.71
Rot. Bonds5

About methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate

methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate (PubChem CID 57128770) has the molecular formula C9H17NO3 and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate
PubChem CID57128770
Molecular FormulaC9H17NO3
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Namemethyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate
SMILES[2H]CC(=O)N[C@@H](CC(C)C)C(=O)OC
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/i3D
InChIKeyIIGAKARAJMXVOZ-ZDQGRFARSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2166224
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-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoate
CID 103954730

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate (CID 57128770) is methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate is [2H]CC(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate?
The InChIKey is IIGAKARAJMXVOZ-ZDQGRFARSA-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/i3D.
What are the key properties of methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate has a molecular weight of 188.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 57128770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).