methyl (2S)-2-acetamido-3,3-dimethylbutanoate

C9H17NO3 — CID 11240891

IUPACmethyl (2S)-2-acetamido-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(C)=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-6(11)10-7(8(12)13-5)9(2,3)4/h7H,1-5H3,(H,10,11)/t7-/m1/s1
InChIKeyMNKLWOGVQOMQHS-SSDOTTSWSA-N
MW187.24 g/mol
LogP0.71
Rot. Bonds2

About methyl (2S)-2-acetamido-3,3-dimethylbutanoate

methyl (2S)-2-acetamido-3,3-dimethylbutanoate (PubChem CID 11240891) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3,3-dimethylbutanoate
PubChem CID11240891
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (2S)-2-acetamido-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(C)=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-6(11)10-7(8(12)13-5)9(2,3)4/h7H,1-5H3,(H,10,11)/t7-/m1/s1
InChIKeyMNKLWOGVQOMQHS-SSDOTTSWSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-acetamido-3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-acetylvalinate
CID 301593
Methyl N-isovalerylglycine
CID 533941
Methyl N-acetyl-L-leucinate
CID 6950952
Methyl N-acetyl-L-valinate
CID 638154
(2R)-2-acetamido-3,3-dimethylbutanoic acid
CID 11206053
(2S)-2-acetamido-3,3-dimethylbutanoic acid
CID 11469346
(2S)-2-acetamido-3-methylbutanoate
CID 6950958
Ac-Ala-Val-Ome
CID 166176924
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
CID 127044382
methyl (2S)-2-acetamidobutanoate
CID 11084154
ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762
N-acetylvaline isopropyl ester
CID 14179079

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-acetamido-3,3-dimethylbutanoate (CID 11240891) is methyl (2S)-2-acetamido-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(C)=O)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-acetamido-3,3-dimethylbutanoate?
The InChIKey is MNKLWOGVQOMQHS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(11)10-7(8(12)13-5)9(2,3)4/h7H,1-5H3,(H,10,11)/t7-/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-3,3-dimethylbutanoate?
methyl (2S)-2-acetamido-3,3-dimethylbutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3,3-dimethylbutanoate is sourced from PubChem (CID 11240891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).