3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide

C17H26N2O2S — CID 119805546

IUPAC3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide
SMILESCSC1(CNC(=O)C(C)C(N)c2ccccc2)CCOCC1
InChIInChI=1S/C17H26N2O2S/c1-13(15(18)14-6-4-3-5-7-14)16(20)19-12-17(22-2)8-10-21-11-9-17/h3-7,13,15H,8-12,18H2,1-2H3,(H,19,20)
InChIKeyKBYDVQPGIMVEBP-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.35
Rot. Bonds6

About 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide

3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide (PubChem CID 119805546) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide
PubChem CID119805546
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide
SMILESCSC1(CNC(=O)C(C)C(N)c2ccccc2)CCOCC1
InChIInChI=1S/C17H26N2O2S/c1-13(15(18)14-6-4-3-5-7-14)16(20)19-12-17(22-2)8-10-21-11-9-17/h3-7,13,15H,8-12,18H2,1-2H3,(H,19,20)
InChIKeyKBYDVQPGIMVEBP-UHFFFAOYSA-N
XLogP2.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(4-methylsulfanyloxan-4-yl)methyl]-2-phenylacetamide;hydrochloride
CID 119336127
3-amino-2-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-phenylpropanamide
CID 119749804
(2R)-2-amino-N-[(4-methylsulfanyloxan-4-yl)methyl]propanamide
CID 119336130
3-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-phenylpropanamide
CID 119749994
1-[[(3-amino-2-methyl-3-phenylpropanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445799
3-amino-2-methyl-3-phenyl-N-[(1-propylcyclobutyl)methyl]propanamide;hydrochloride
CID 119821711
2-amino-N-[(4-methylsulfanyloxan-4-yl)methyl]pentanamide;hydrochloride
CID 119336131
(2R)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 81130040
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917
3-amino-2-methyl-N-(oxolan-3-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119716804

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide?
The IUPAC name of 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide (CID 119805546) is 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide is CSC1(CNC(=O)C(C)C(N)c2ccccc2)CCOCC1.
What is the InChIKey of 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide?
The InChIKey is KBYDVQPGIMVEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13(15(18)14-6-4-3-5-7-14)16(20)19-12-17(22-2)8-10-21-11-9-17/h3-7,13,15H,8-12,18H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide?
3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide has a molecular weight of 322.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 119805546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).