(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C18H23NO5S — CID 57264003

IUPAC(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](SC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H23NO5S/c1-12(16(20)19-11-5-8-14(19)17(21)22)25-15(18(23)24)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,21,22)(H,23,24)/t12-,14-,15?/m0/s1
InChIKeyJVZOJVSKVSEJNC-XRJCJLGXSA-N
MW365.45 g/mol
LogP2.27
Rot. Bonds8

About (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 57264003) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID57264003
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](SC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H23NO5S/c1-12(16(20)19-11-5-8-14(19)17(21)22)25-15(18(23)24)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,21,22)(H,23,24)/t12-,14-,15?/m0/s1
InChIKeyJVZOJVSKVSEJNC-XRJCJLGXSA-N
XLogP2.27
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57393223
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172866441
1-[2-(4-phenylbutan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 58641902
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
1-[2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14212863
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 54268836
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54561817
1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356295
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069
1-[butyl-(2-carboxy-4-phenylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 71322423

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 57264003) is (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](SC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JVZOJVSKVSEJNC-XRJCJLGXSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12(16(20)19-11-5-8-14(19)17(21)22)25-15(18(23)24)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,21,22)(H,23,24)/t12-,14-,15?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57264003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).