2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide

C16H20N2O3S — CID 9267245

IUPAC2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
SMILESC#CCNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1OC
InChIInChI=1S/C16H20N2O3S/c1-4-10-17-16(20)13(9-11-22-3)18-15(19)12-7-5-6-8-14(12)21-2/h1,5-8,13H,9-11H2,2-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyMROIWZJFKNOORT-CYBMUJFWSA-N
MW320.41 g/mol
LogP1.30
Rot. Bonds8

About 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide

2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide (PubChem CID 9267245) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
PubChem CID9267245
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
SMILESC#CCNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1OC
InChIInChI=1S/C16H20N2O3S/c1-4-10-17-16(20)13(9-11-22-3)18-15(19)12-7-5-6-8-14(12)21-2/h1,5-8,13H,9-11H2,2-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyMROIWZJFKNOORT-CYBMUJFWSA-N
XLogP1.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide 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-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]butan-2-yl]benzamide
CID 49208295
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 43062598
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435
2-methoxy-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55749351
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55981451

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide (CID 9267245) is 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide is C#CCNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1OC.
What is the InChIKey of 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
The InChIKey is MROIWZJFKNOORT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-10-17-16(20)13(9-11-22-3)18-15(19)12-7-5-6-8-14(12)21-2/h1,5-8,13H,9-11H2,2-3H3,(H,17,20)(H,18,19)/t13-/m1/s1.
What are the key properties of 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide?
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide has a molecular weight of 320.41 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide is sourced from PubChem (CID 9267245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).