ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate

C16H24N2O3S — CID 10041948

IUPACethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(N)CSCc1ccc(C)cc1
InChIInChI=1S/C16H24N2O3S/c1-3-21-15(19)8-9-18-16(20)14(17)11-22-10-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11,17H2,1-2H3,(H,18,20)
InChIKeyYFIRYNGARCVKTP-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.62
Rot. Bonds9

About ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate

ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate (PubChem CID 10041948) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate
PubChem CID10041948
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nameethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(N)CSCc1ccc(C)cc1
InChIInChI=1S/C16H24N2O3S/c1-3-21-15(19)8-9-18-16(20)14(17)11-22-10-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11,17H2,1-2H3,(H,18,20)
InChIKeyYFIRYNGARCVKTP-UHFFFAOYSA-N
XLogP1.62
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride
CID 120983892
ethyl 3-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119281055
ethyl 3-(4-methylanilino)propanoate
CID 23052674
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
CID 59542951
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 10393949
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate (CID 10041948) is ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate is CCOC(=O)CCNC(=O)C(N)CSCc1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate?
The InChIKey is YFIRYNGARCVKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-21-15(19)8-9-18-16(20)14(17)11-22-10-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11,17H2,1-2H3,(H,18,20).
What are the key properties of ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate?
ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate has a molecular weight of 324.45 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate is sourced from PubChem (CID 10041948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).