S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate

C23H28N2O4S — CID 57174560

IUPACS-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
SMILESCC(C)(C)OC(=O)NCC(=O)SCC(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-23(2,3)29-22(28)24-15-20(26)30-16-18(14-17-10-6-4-7-11-17)21(27)25-19-12-8-5-9-13-19/h4-13,18H,14-16H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyUFFUUMMXEPOFHW-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.27
Rot. Bonds8

About S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate

S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate (PubChem CID 57174560) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate.

Molecular Properties

Compound NameS-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
PubChem CID57174560
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameS-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
SMILESCC(C)(C)OC(=O)NCC(=O)SCC(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-23(2,3)29-22(28)24-15-20(26)30-16-18(14-17-10-6-4-7-11-17)21(27)25-19-12-8-5-9-13-19/h4-13,18H,14-16H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyUFFUUMMXEPOFHW-UHFFFAOYSA-N
XLogP4.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid
CID 15670286
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate
CID 58001205
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid
CID 15670317

Frequently Asked Questions

What is the IUPAC name of S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The IUPAC name of S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate (CID 57174560) is S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate.
What is the SMILES notation for S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The canonical SMILES for S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate is CC(C)(C)OC(=O)NCC(=O)SCC(Cc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The InChIKey is UFFUUMMXEPOFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-23(2,3)29-22(28)24-15-20(26)30-16-18(14-17-10-6-4-7-11-17)21(27)25-19-12-8-5-9-13-19/h4-13,18H,14-16H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate has a molecular weight of 428.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate is sourced from PubChem (CID 57174560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).