(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

C19H25NO2S — CID 176775041

IUPAC(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESCC(C)Cc1ccc2scc(C[C@H](C(=O)O)[C@H]3CCNC3)c2c1
InChIInChI=1S/C19H25NO2S/c1-12(2)7-13-3-4-18-16(8-13)15(11-23-18)9-17(19(21)22)14-5-6-20-10-14/h3-4,8,11-12,14,17,20H,5-7,9-10H2,1-2H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyAUHDLBCFAUNDNJ-YOEHRIQHSA-N
MW331.48 g/mol
LogP3.95
Rot. Bonds6

About (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid

(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176775041) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
PubChem CID176775041
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
SMILESCC(C)Cc1ccc2scc(C[C@H](C(=O)O)[C@H]3CCNC3)c2c1
InChIInChI=1S/C19H25NO2S/c1-12(2)7-13-3-4-18-16(8-13)15(11-23-18)9-17(19(21)22)14-5-6-20-10-14/h3-4,8,11-12,14,17,20H,5-7,9-10H2,1-2H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyAUHDLBCFAUNDNJ-YOEHRIQHSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-methyl-6-(2-methylpropyl)benzimidazol-2-yl]-2-pyrrolidin-3-ylpropanoic acid
CID 176775231
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid
CID 176774959
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775023
(2S)-3-[3-[[bis[[6-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-2H-indazol-3-yl]methyl]amino]methyl]-2H-indazol-6-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 177372813
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 169108974
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2S)-3-[3-[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]anilino]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 157022626
(2S)-3-[3-[[[2-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]methyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 178043279

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid (CID 176775041) is (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is CC(C)Cc1ccc2scc(C[C@H](C(=O)O)[C@H]3CCNC3)c2c1.
What is the InChIKey of (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is AUHDLBCFAUNDNJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-12(2)7-13-3-4-18-16(8-13)15(11-23-18)9-17(19(21)22)14-5-6-20-10-14/h3-4,8,11-12,14,17,20H,5-7,9-10H2,1-2H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid?
(2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 331.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176775041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).