2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid

C12H22N2O6S — CID 43171989

IUPAC2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC(=O)NC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O6S/c1-7(2)10(13-8(3)15)11(16)14-9(12(17)18)5-6-21(4,19)20/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyNFHHHZYNXHHRHT-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.85
Rot. Bonds8

About 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid

2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43171989) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43171989
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC(=O)NC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O6S/c1-7(2)10(13-8(3)15)11(16)14-9(12(17)18)5-6-21(4,19)20/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyNFHHHZYNXHHRHT-UHFFFAOYSA-N
XLogP-0.85
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid 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

Methionylmethionine
CID 104294
Leucylmethionine
CID 118276
Methionylalanine
CID 14878381
Isoleucylmethionine
CID 17863274
L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
L-Methionyl-L-alanine
CID 7009581
H-Met-met-OH
CID 6993082
Valyl-Methionine
CID 6993039
H-Met-gly-gly-OH
CID 7019095
Trimethionine
CID 3082062
Alanyl-methionine
CID 85744
DL-Alanyl-DL-methionine
CID 98509

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid (CID 43171989) is 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid is CC(=O)NC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is NFHHHZYNXHHRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-7(2)10(13-8(3)15)11(16)14-9(12(17)18)5-6-21(4,19)20/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43171989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).