4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide

C13H19N3O2S — CID 80543338

IUPAC4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C13H19N3O2S/c1-9(6-7-14)13(18)16-10-4-2-3-5-11(10)19-8-12(15)17/h2-5,9H,6-8,14H2,1H3,(H2,15,17)(H,16,18)
InChIKeyPVLNVQSNCOFMTA-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.19
Rot. Bonds7

About 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide

4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide (PubChem CID 80543338) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide
PubChem CID80543338
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C13H19N3O2S/c1-9(6-7-14)13(18)16-10-4-2-3-5-11(10)19-8-12(15)17/h2-5,9H,6-8,14H2,1H3,(H2,15,17)(H,16,18)
InChIKeyPVLNVQSNCOFMTA-UHFFFAOYSA-N
XLogP1.19
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide 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

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide
CID 62727753
4-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 80542781
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
CID 65225017
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide
CID 78810376
(2S)-2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(2,5-dichlorophenyl)propanamide
CID 9044544
4-amino-N-(2-hydroxy-3-methylphenyl)-2-methylbutanamide
CID 80545256
4-amino-2-methyl-N-(2-phenoxyphenyl)butanamide
CID 80541383
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide
CID 107441649
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(2-fluorophenyl)propanamide
CID 78810399
2-[2-[(3-methylphenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997045

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide?
The IUPAC name of 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide (CID 80543338) is 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide?
The canonical SMILES for 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide is CC(CCN)C(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide?
The InChIKey is PVLNVQSNCOFMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9(6-7-14)13(18)16-10-4-2-3-5-11(10)19-8-12(15)17/h2-5,9H,6-8,14H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide?
4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide has a molecular weight of 281.38 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide is sourced from PubChem (CID 80543338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).