(2S)-2-acetamido-3-methylbutanoate

C7H12NO3- — CID 6950958

IUPAC(2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)[O-])C(C)C
InChIInChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1
InChIKeyIHYJTAOFMMMOPX-LURJTMIESA-M
MW158.18 g/mol
LogP-1.10
Rot. Bonds3

About (2S)-2-acetamido-3-methylbutanoate

(2S)-2-acetamido-3-methylbutanoate (PubChem CID 6950958) has the molecular formula C7H12NO3- and a molecular weight of 158.18 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methylbutanoate
PubChem CID6950958
Molecular FormulaC7H12NO3-
Molecular Weight158.18 g/mol
Exact Mass158.08
IUPAC Name(2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)[O-])C(C)C
InChIInChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1
InChIKeyIHYJTAOFMMMOPX-LURJTMIESA-M
XLogP-1.10
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-acetamido-3-methylbutanoate 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

2-Methylbutyrylglycine
CID 193872
Isobutyrylglycine
CID 10855600
Ala-Val
CID 96799
N-Isovaleroylglycine
CID 546304
N-Acetyl-L-valine
CID 66789
Glycyl-L-valine
CID 2724807
N-acetyl-D-valine
CID 76475
AV zwitterion
CID 6992383
N-acetyl-3-mercapto-DL-valine
CID 27372
Glycylvaline
CID 97417
Val-Gly
CID 6993111
CID 6997289
CID 6997289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methylbutanoate?
The IUPAC name of (2S)-2-acetamido-3-methylbutanoate (CID 6950958) is (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for (2S)-2-acetamido-3-methylbutanoate is CC(=O)N[C@H](C(=O)[O-])C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is IHYJTAOFMMMOPX-LURJTMIESA-M. The full InChI is InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methylbutanoate?
(2S)-2-acetamido-3-methylbutanoate has a molecular weight of 158.18 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 6950958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).