3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid

C22H27FN2O4S — CID 174094367

IUPAC3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC/C=C\C1=C([C@@H](C)Sc2ccccc2)N(CC(=O)NC(CC(=O)O)C(=O)CF)C1
InChIInChI=1S/C22H27FN2O4S/c1-3-4-8-16-13-25(22(16)15(2)30-17-9-6-5-7-10-17)14-20(27)24-18(11-21(28)29)19(26)12-23/h4-10,15,18H,3,11-14H2,1-2H3,(H,24,27)(H,28,29)/b8-4-/t15-,18?/m1/s1
InChIKeyAPEIQOONSVEWLK-KVVCSQTJSA-N
MW434.53 g/mol
LogP3.20
Rot. Bonds12

About 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 174094367) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID174094367
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC/C=C\C1=C([C@@H](C)Sc2ccccc2)N(CC(=O)NC(CC(=O)O)C(=O)CF)C1
InChIInChI=1S/C22H27FN2O4S/c1-3-4-8-16-13-25(22(16)15(2)30-17-9-6-5-7-10-17)14-20(27)24-18(11-21(28)29)19(26)12-23/h4-10,15,18H,3,11-14H2,1-2H3,(H,24,27)(H,28,29)/b8-4-/t15-,18?/m1/s1
InChIKeyAPEIQOONSVEWLK-KVVCSQTJSA-N
XLogP3.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid (CID 174094367) is 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid is CC/C=C\C1=C([C@@H](C)Sc2ccccc2)N(CC(=O)NC(CC(=O)O)C(=O)CF)C1.
What is the InChIKey of 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is APEIQOONSVEWLK-KVVCSQTJSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-3-4-8-16-13-25(22(16)15(2)30-17-9-6-5-7-10-17)14-20(27)24-18(11-21(28)29)19(26)12-23/h4-10,15,18H,3,11-14H2,1-2H3,(H,24,27)(H,28,29)/b8-4-/t15-,18?/m1/s1.
What are the key properties of 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 434.53 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(Z)-but-1-enyl]-4-[(1R)-1-phenylsulfanylethyl]-2H-azet-1-yl]acetyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 174094367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).