benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate

C19H22N2O3S — CID 14216015

IUPACbenzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
SMILESN[C@@H](CSCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O3S/c20-17(14-25-13-16-9-5-2-6-10-16)19(23)21-11-18(22)24-12-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2,(H,21,23)/t17-/m0/s1
InChIKeyWAIHGXBDAYEBLY-KRWDZBQOSA-N
MW358.46 g/mol
LogP2.11
Rot. Bonds9

About benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate

benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate (PubChem CID 14216015) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
PubChem CID14216015
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namebenzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
SMILESN[C@@H](CSCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O3S/c20-17(14-25-13-16-9-5-2-6-10-16)19(23)21-11-18(22)24-12-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2,(H,21,23)/t17-/m0/s1
InChIKeyWAIHGXBDAYEBLY-KRWDZBQOSA-N
XLogP2.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
benzyl 2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 159493604
benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride
CID 70390935
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714590
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate (CID 14216015) is benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate is N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate?
The InChIKey is WAIHGXBDAYEBLY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c20-17(14-25-13-16-9-5-2-6-10-16)19(23)21-11-18(22)24-12-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2,(H,21,23)/t17-/m0/s1.
What are the key properties of benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate?
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate has a molecular weight of 358.46 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 14216015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).