methyl (2S)-2-acetamidobutanoate

C7H13NO3 — CID 11084154

IUPACmethyl (2S)-2-acetamidobutanoate
SMILESCC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C7H13NO3/c1-4-6(7(10)11-3)8-5(2)9/h6H,4H2,1-3H3,(H,8,9)/t6-/m0/s1
InChIKeyRAAFAGLCNGVWSU-LURJTMIESA-N
MW159.18 g/mol
LogP0.07
Rot. Bonds3

About methyl (2S)-2-acetamidobutanoate

methyl (2S)-2-acetamidobutanoate (PubChem CID 11084154) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl (2S)-2-acetamidobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamidobutanoate
PubChem CID11084154
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl (2S)-2-acetamidobutanoate
SMILESCC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C7H13NO3/c1-4-6(7(10)11-3)8-5(2)9/h6H,4H2,1-3H3,(H,8,9)/t6-/m0/s1
InChIKeyRAAFAGLCNGVWSU-LURJTMIESA-N
XLogP0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
tert-butyl 2-acetamidobutanoate
CID 14390034
methyl 2-acetamido-3-(2-ethylbutylamino)propanoate
CID 103267065
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-(ethoxyamino)propanoate
CID 103254521
methyl 2-acetamido-3-(2-methylbutylsulfanyl)propanoate
CID 107746375
methyl 2-acetamidooctanoate
CID 6429509
methyl (2R)-2-acetamido-3-sulfamoylpropanoate
CID 21117273
methyl 2-acetamido-3-(2-methoxyethoxyamino)propanoate
CID 103261713

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamidobutanoate?
The IUPAC name of methyl (2S)-2-acetamidobutanoate (CID 11084154) is methyl (2S)-2-acetamidobutanoate.
What is the SMILES notation for methyl (2S)-2-acetamidobutanoate?
The canonical SMILES for methyl (2S)-2-acetamidobutanoate is CC[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamidobutanoate?
The InChIKey is RAAFAGLCNGVWSU-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3/c1-4-6(7(10)11-3)8-5(2)9/h6H,4H2,1-3H3,(H,8,9)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-acetamidobutanoate?
methyl (2S)-2-acetamidobutanoate has a molecular weight of 159.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamidobutanoate is sourced from PubChem (CID 11084154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).