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

C20H25NO3S2 — CID 118727504

IUPAC(2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](O)C(=O)O)c1sccc1C
InChIInChI=1S/C20H25NO3S2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-21-10-4-6-16(21)17(22)20(23)24/h5,7-8,11-12,16-17,22H,3-4,6,9-10H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyNKHZOCUHILCFHA-SJORKVTESA-N
MW391.56 g/mol
LogP4.16
Rot. Bonds7

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

(2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid (PubChem CID 118727504) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid
PubChem CID118727504
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name(2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](O)C(=O)O)c1sccc1C
InChIInChI=1S/C20H25NO3S2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-21-10-4-6-16(21)17(22)20(23)24/h5,7-8,11-12,16-17,22H,3-4,6,9-10H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyNKHZOCUHILCFHA-SJORKVTESA-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 (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid (CID 118727504) is (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid is Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](O)C(=O)O)c1sccc1C.
What is the InChIKey of (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid?
The InChIKey is NKHZOCUHILCFHA-SJORKVTESA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-21-10-4-6-16(21)17(22)20(23)24/h5,7-8,11-12,16-17,22H,3-4,6,9-10H2,1-2H3,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid?
(2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic 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 (2S)-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 118727504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).