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

C21H29NO4S — CID 12002526

IUPAC4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C21H29NO4S/c1-16-4-2-5-17(14-16)15-19(23)9-7-18-8-10-20(24)22(18)11-13-27-12-3-6-21(25)26/h2,4-5,7,9,14,18-19,23H,3,6,8,10-13,15H2,1H3,(H,25,26)/b9-7+/t18-,19+/m0/s1
InChIKeyLAZVUQALSSIGQJ-HKBUGEINSA-N
MW391.53 g/mol
LogP3.04
Rot. Bonds11

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

4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 12002526) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID12002526
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C21H29NO4S/c1-16-4-2-5-17(14-16)15-19(23)9-7-18-8-10-20(24)22(18)11-13-27-12-3-6-21(25)26/h2,4-5,7,9,14,18-19,23H,3,6,8,10-13,15H2,1H3,(H,25,26)/b9-7+/t18-,19+/m0/s1
InChIKeyLAZVUQALSSIGQJ-HKBUGEINSA-N
XLogP3.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 12002526) is 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is LAZVUQALSSIGQJ-HKBUGEINSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-16-4-2-5-17(14-16)15-19(23)9-7-18-8-10-20(24)22(18)11-13-27-12-3-6-21(25)26/h2,4-5,7,9,14,18-19,23H,3,6,8,10-13,15H2,1H3,(H,25,26)/b9-7+/t18-,19+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 391.53 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 12002526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).