(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

C14H18N2O4S — CID 70754592

IUPAC(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2C[C@@H](N)C[C@H]2C(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-20-10-3-2-4-11(6-10)21-8-13(17)16-7-9(15)5-12(16)14(18)19/h2-4,6,9,12H,5,7-8,15H2,1H3,(H,18,19)/t9-,12-/m0/s1
InChIKeyFNHFHFWATDFLPC-CABZTGNLSA-N
MW310.38 g/mol
LogP0.80
Rot. Bonds5

About (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70754592) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
PubChem CID70754592
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2C[C@@H](N)C[C@H]2C(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-20-10-3-2-4-11(6-10)21-8-13(17)16-7-9(15)5-12(16)14(18)19/h2-4,6,9,12H,5,7-8,15H2,1H3,(H,18,19)/t9-,12-/m0/s1
InChIKeyFNHFHFWATDFLPC-CABZTGNLSA-N
XLogP0.80
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (CID 70754592) is (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is COc1cccc(SCC(=O)N2C[C@@H](N)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FNHFHFWATDFLPC-CABZTGNLSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-10-3-2-4-11(6-10)21-8-13(17)16-7-9(15)5-12(16)14(18)19/h2-4,6,9,12H,5,7-8,15H2,1H3,(H,18,19)/t9-,12-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70754592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).