4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

C20H26N2O6S — CID 90962376

IUPAC4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H26N2O6S/c23-18(14-15-3-1-4-17(13-15)22(27)28)8-6-16-7-9-19(24)21(16)10-12-29-11-2-5-20(25)26/h1,3-4,6,8,13,16,18,23H,2,5,7,9-12,14H2,(H,25,26)/t16-,18+/m0/s1
InChIKeyNBCFYCZFQKDRFH-FUHWJXTLSA-N
MW422.50 g/mol
LogP2.64
Rot. Bonds12

About 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 90962376) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID90962376
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H26N2O6S/c23-18(14-15-3-1-4-17(13-15)22(27)28)8-6-16-7-9-19(24)21(16)10-12-29-11-2-5-20(25)26/h1,3-4,6,8,13,16,18,23H,2,5,7,9-12,14H2,(H,25,26)/t16-,18+/m0/s1
InChIKeyNBCFYCZFQKDRFH-FUHWJXTLSA-N
XLogP2.64
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 90962376) is 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is NBCFYCZFQKDRFH-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H26N2O6S/c23-18(14-15-3-1-4-17(13-15)22(27)28)8-6-16-7-9-19(24)21(16)10-12-29-11-2-5-20(25)26/h1,3-4,6,8,13,16,18,23H,2,5,7,9-12,14H2,(H,25,26)/t16-,18+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 422.50 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-nitrophenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 90962376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).