2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide

C8H16N2O2S — CID 165044395

IUPAC2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide
SMILESCNC(=O)C(N)CSCCC(C)=O
InChIInChI=1S/C8H16N2O2S/c1-6(11)3-4-13-5-7(9)8(12)10-2/h7H,3-5,9H2,1-2H3,(H,10,12)
InChIKeyVVROVFCSPOFUGJ-UHFFFAOYSA-N
MW204.29 g/mol
LogP-0.23
Rot. Bonds6

About 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide

2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide (PubChem CID 165044395) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide.

Molecular Properties

Compound Name2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide
PubChem CID165044395
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide
SMILESCNC(=O)C(N)CSCCC(C)=O
InChIInChI=1S/C8H16N2O2S/c1-6(11)3-4-13-5-7(9)8(12)10-2/h7H,3-5,9H2,1-2H3,(H,10,12)
InChIKeyVVROVFCSPOFUGJ-UHFFFAOYSA-N
XLogP-0.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide 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

(2R)-2-amino-3-[3-(methylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 62324056
(2R)-2-amino-3-[[(2R)-2-amino-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide
CID 142641958
(2R)-2-amino-N-methylbutanamide
CID 14888796
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
(3R)-3-aminoheptane-2,6-dione
CID 154592232
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
2-amino-N,5-dimethylhexanamide
CID 116850475
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide?
The IUPAC name of 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide (CID 165044395) is 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide.
What is the SMILES notation for 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide?
The canonical SMILES for 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide is CNC(=O)C(N)CSCCC(C)=O.
What is the InChIKey of 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide?
The InChIKey is VVROVFCSPOFUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-6(11)3-4-13-5-7(9)8(12)10-2/h7H,3-5,9H2,1-2H3,(H,10,12).
What are the key properties of 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide?
2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide has a molecular weight of 204.29 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide is sourced from PubChem (CID 165044395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).