benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate

C23H25F2NO4S — CID 10343699

IUPACbenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C23H25F2NO4S/c1-14(18-9-10-20(24)21(25)11-18)19(13-31-16(3)27)22(28)26-15(2)23(29)30-12-17-7-5-4-6-8-17/h4-11,14-15,19H,12-13H2,1-3H3,(H,26,28)/t14?,15-,19?/m0/s1
InChIKeyIROUSIVZCFBXKC-HVEKOLDVSA-N
MW449.52 g/mol
LogP4.21
Rot. Bonds9

About benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate

benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate (PubChem CID 10343699) has the molecular formula C23H25F2NO4S and a molecular weight of 449.52 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate
PubChem CID10343699
Molecular FormulaC23H25F2NO4S
Molecular Weight449.52 g/mol
Exact Mass449.15
IUPAC Namebenzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C23H25F2NO4S/c1-14(18-9-10-20(24)21(25)11-18)19(13-31-16(3)27)22(28)26-15(2)23(29)30-12-17-7-5-4-6-8-17/h4-11,14-15,19H,12-13H2,1-3H3,(H,26,28)/t14?,15-,19?/m0/s1
InChIKeyIROUSIVZCFBXKC-HVEKOLDVSA-N
XLogP4.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate (CID 10343699) is benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate is CC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccc(F)c(F)c1.
What is the InChIKey of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate?
The InChIKey is IROUSIVZCFBXKC-HVEKOLDVSA-N. The full InChI is InChI=1S/C23H25F2NO4S/c1-14(18-9-10-20(24)21(25)11-18)19(13-31-16(3)27)22(28)26-15(2)23(29)30-12-17-7-5-4-6-8-17/h4-11,14-15,19H,12-13H2,1-3H3,(H,26,28)/t14?,15-,19?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate?
benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate has a molecular weight of 449.52 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate is sourced from PubChem (CID 10343699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).