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

C23H25F2NO4S — CID 18980816

IUPACbenzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate
SMILESCC(=O)SCC(C(=O)NC(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)
InChIKeyIROUSIVZCFBXKC-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.21
Rot. Bonds9

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

benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate (PubChem CID 18980816) has the molecular formula C23H25F2NO4S and a molecular weight of 449.52 g/mol. Its IUPAC name is benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate
PubChem CID18980816
Molecular FormulaC23H25F2NO4S
Molecular Weight449.52 g/mol
Exact Mass449.15
IUPAC Namebenzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate
SMILESCC(=O)SCC(C(=O)NC(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)
InChIKeyIROUSIVZCFBXKC-UHFFFAOYSA-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'}

Analyze benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate
CID 54412918
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
benzyl (2S)-2-[[2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]propanoate
CID 22826710
(2R,3S)-2-(acetylsulfanylmethyl)-3-naphthalen-2-ylbutanoic acid
CID 129383502
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate
CID 141463204
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate?
The IUPAC name of benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate (CID 18980816) is benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate.
What is the SMILES notation for benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate?
The canonical SMILES for benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate is CC(=O)SCC(C(=O)NC(C)C(=O)OCc1ccccc1)C(C)c1ccc(F)c(F)c1.
What is the InChIKey of benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate?
The InChIKey is IROUSIVZCFBXKC-UHFFFAOYSA-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).
What are the key properties of benzyl 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate?
benzyl 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 2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate is sourced from PubChem (CID 18980816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).