4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

C25H29F2NO4S — CID 10227513

IUPAC4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CC[C@@H]1CC[C@@H](O)c1cccc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C25H29F2NO4S/c26-19-6-9-21(22(27)16-19)17-3-1-4-18(15-17)23(29)10-7-20-8-11-24(30)28(20)12-14-33-13-2-5-25(31)32/h1,3-4,6,9,15-16,20,23,29H,2,5,7-8,10-14H2,(H,31,32)/t20-,23+/m0/s1
InChIKeyDNWQKUGNIYSYGI-NZQKXSOJSA-N
MW477.57 g/mol
LogP5.03
Rot. Bonds12

About 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 10227513) has the molecular formula C25H29F2NO4S and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID10227513
Molecular FormulaC25H29F2NO4S
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Name4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CC[C@@H]1CC[C@@H](O)c1cccc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C25H29F2NO4S/c26-19-6-9-21(22(27)16-19)17-3-1-4-18(15-17)23(29)10-7-20-8-11-24(30)28(20)12-14-33-13-2-5-25(31)32/h1,3-4,6,9,15-16,20,23,29H,2,5,7-8,10-14H2,(H,31,32)/t20-,23+/m0/s1
InChIKeyDNWQKUGNIYSYGI-NZQKXSOJSA-N
XLogP5.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 10227513) is 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)CC[C@@H]1CC[C@@H](O)c1cccc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is DNWQKUGNIYSYGI-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H29F2NO4S/c26-19-6-9-21(22(27)16-19)17-3-1-4-18(15-17)23(29)10-7-20-8-11-24(30)28(20)12-14-33-13-2-5-25(31)32/h1,3-4,6,9,15-16,20,23,29H,2,5,7-8,10-14H2,(H,31,32)/t20-,23+/m0/s1.
What are the key properties of 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 477.57 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 10227513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).