2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid

C20H25NO3S2 — CID 11165255

IUPAC2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid
SMILESCc1ccsc1C(=CCCN1C[C@H](O)C[C@H]1CC(=O)O)c1sccc1C
InChIInChI=1S/C20H25NO3S2/c1-13-5-8-25-19(13)17(20-14(2)6-9-26-20)4-3-7-21-12-16(22)10-15(21)11-18(23)24/h4-6,8-9,15-16,22H,3,7,10-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyLJBQPELFQMHCCO-JKSUJKDBSA-N
MW391.56 g/mol
LogP4.16
Rot. Bonds7

About 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid

2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid (PubChem CID 11165255) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid
PubChem CID11165255
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid
SMILESCc1ccsc1C(=CCCN1C[C@H](O)C[C@H]1CC(=O)O)c1sccc1C
InChIInChI=1S/C20H25NO3S2/c1-13-5-8-25-19(13)17(20-14(2)6-9-26-20)4-3-7-21-12-16(22)10-15(21)11-18(23)24/h4-6,8-9,15-16,22H,3,7,10-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyLJBQPELFQMHCCO-JKSUJKDBSA-N
XLogP4.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid (CID 11165255) is 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid is Cc1ccsc1C(=CCCN1C[C@H](O)C[C@H]1CC(=O)O)c1sccc1C.
What is the InChIKey of 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid?
The InChIKey is LJBQPELFQMHCCO-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-13-5-8-25-19(13)17(20-14(2)6-9-26-20)4-3-7-21-12-16(22)10-15(21)11-18(23)24/h4-6,8-9,15-16,22H,3,7,10-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid?
2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid has a molecular weight of 391.56 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-hydroxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 11165255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).