benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate

C15H21NO3S — CID 78786053

IUPACbenzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
SMILESCC(C)(C)SCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)20-11-13(17)16-9-14(18)19-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17)
InChIKeyPPCXEQNBACQTLF-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.38
Rot. Bonds6

About benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate

benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate (PubChem CID 78786053) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
PubChem CID78786053
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namebenzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
SMILESCC(C)(C)SCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)20-11-13(17)16-9-14(18)19-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17)
InChIKeyPPCXEQNBACQTLF-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
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benzyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]acetate
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benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
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(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
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2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
benzyl 2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]acetate
CID 7980388
benzyl 2-[[2-(2-oxo-1-pyridinyl)acetyl]amino]acetate
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benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate?
The IUPAC name of benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate (CID 78786053) is benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate.
What is the SMILES notation for benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate?
The canonical SMILES for benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate is CC(C)(C)SCC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate?
The InChIKey is PPCXEQNBACQTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)20-11-13(17)16-9-14(18)19-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17).
What are the key properties of benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate?
benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate has a molecular weight of 295.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate is sourced from PubChem (CID 78786053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).