(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid

C30H31NO5 — CID 10672549

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C30H31NO5/c1-20(27-19-31-29(30(34)35)26(27)18-28(32)33)23-13-8-14-24(17-23)36-16-15-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,17,25-27,29,31H,1,15-16,18-19H2,(H,32,33)(H,34,35)/t26-,27+,29-/m0/s1
InChIKeyLFQQIVJDNINBGI-GKRYNVPLSA-N
MW485.58 g/mol
LogP5.06
Rot. Bonds11

About (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10672549) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10672549
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C30H31NO5/c1-20(27-19-31-29(30(34)35)26(27)18-28(32)33)23-13-8-14-24(17-23)36-16-15-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,17,25-27,29,31H,1,15-16,18-19H2,(H,32,33)(H,34,35)/t26-,27+,29-/m0/s1
InChIKeyLFQQIVJDNINBGI-GKRYNVPLSA-N
XLogP5.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid (CID 10672549) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LFQQIVJDNINBGI-GKRYNVPLSA-N. The full InChI is InChI=1S/C30H31NO5/c1-20(27-19-31-29(30(34)35)26(27)18-28(32)33)23-13-8-14-24(17-23)36-16-15-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,17,25-27,29,31H,1,15-16,18-19H2,(H,32,33)(H,34,35)/t26-,27+,29-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 485.58 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[3-(3,3-diphenylpropoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10672549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).