benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate

C22H28N2O4S — CID 147637512

IUPACbenzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate
SMILESCNC(CCS(C)=O)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-23-19(13-14-29(2)27)21(25)24-20(15-17-9-5-3-6-10-17)22(26)28-16-18-11-7-4-8-12-18/h3-12,19-20,23H,13-16H2,1-2H3,(H,24,25)
InChIKeyGGYDNOYJPQOJSA-UHFFFAOYSA-N
MW416.54 g/mol
LogP1.81
Rot. Bonds11

About benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate

benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 147637512) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate
PubChem CID147637512
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namebenzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate
SMILESCNC(CCS(C)=O)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-23-19(13-14-29(2)27)21(25)24-20(15-17-9-5-3-6-10-17)22(26)28-16-18-11-7-4-8-12-18/h3-12,19-20,23H,13-16H2,1-2H3,(H,24,25)
InChIKeyGGYDNOYJPQOJSA-UHFFFAOYSA-N
XLogP1.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
CID 91746319
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 73348687
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 54331254
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate
CID 10573727
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate (CID 147637512) is benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate is CNC(CCS(C)=O)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is GGYDNOYJPQOJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-23-19(13-14-29(2)27)21(25)24-20(15-17-9-5-3-6-10-17)22(26)28-16-18-11-7-4-8-12-18/h3-12,19-20,23H,13-16H2,1-2H3,(H,24,25).
What are the key properties of benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate?
benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 416.54 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(methylamino)-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 147637512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).