(2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid

C17H25NO2S — CID 176775133

IUPAC(2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid
SMILESCC(C)CCc1cccc(S[C@H](C(=O)O)[C@@H]2CCNC2)c1
InChIInChI=1S/C17H25NO2S/c1-12(2)6-7-13-4-3-5-15(10-13)21-16(17(19)20)14-8-9-18-11-14/h3-5,10,12,14,16,18H,6-9,11H2,1-2H3,(H,19,20)/t14-,16+/m1/s1
InChIKeyBZKIQGNSSDSEKA-ZBFHGGJFSA-N
MW307.46 g/mol
LogP3.43
Rot. Bonds7

About (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid

(2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid (PubChem CID 176775133) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid
PubChem CID176775133
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid
SMILESCC(C)CCc1cccc(S[C@H](C(=O)O)[C@@H]2CCNC2)c1
InChIInChI=1S/C17H25NO2S/c1-12(2)6-7-13-4-3-5-15(10-13)21-16(17(19)20)14-8-9-18-11-14/h3-5,10,12,14,16,18H,6-9,11H2,1-2H3,(H,19,20)/t14-,16+/m1/s1
InChIKeyBZKIQGNSSDSEKA-ZBFHGGJFSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid?
The IUPAC name of (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid (CID 176775133) is (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid is CC(C)CCc1cccc(S[C@H](C(=O)O)[C@@H]2CCNC2)c1.
What is the InChIKey of (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid?
The InChIKey is BZKIQGNSSDSEKA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12(2)6-7-13-4-3-5-15(10-13)21-16(17(19)20)14-8-9-18-11-14/h3-5,10,12,14,16,18H,6-9,11H2,1-2H3,(H,19,20)/t14-,16+/m1/s1.
What are the key properties of (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid?
(2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid has a molecular weight of 307.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-methylbutyl)phenyl]sulfanyl-2-[(3R)-pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 176775133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).