(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid

C20H18N2O6S — CID 170962946

IUPAC(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC[C@@H](O)[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C20H18N2O6S/c23-12-7-8-22(18(12)20(26)27)17(24)10-21-19(25)11-5-6-16-14(9-11)28-13-3-1-2-4-15(13)29-16/h1-6,9,12,18,23H,7-8,10H2,(H,21,25)(H,26,27)/t12-,18+/m1/s1
InChIKeyWHDZDMGXJLDKAT-XIKOKIGWSA-N
MW414.44 g/mol
LogP1.72
Rot. Bonds4

About (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid

(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 170962946) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID170962946
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC[C@@H](O)[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C20H18N2O6S/c23-12-7-8-22(18(12)20(26)27)17(24)10-21-19(25)11-5-6-16-14(9-11)28-13-3-1-2-4-15(13)29-16/h1-6,9,12,18,23H,7-8,10H2,(H,21,25)(H,26,27)/t12-,18+/m1/s1
InChIKeyWHDZDMGXJLDKAT-XIKOKIGWSA-N
XLogP1.72
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 170962719
N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 169198018
N-cyclopropylphenoxathiine-3-carboxamide
CID 10684392
(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170963453
1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174209206
(8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174196996
(8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963258
N-(2-oxoethyl)phenoxathiine-2-carboxamide
CID 169197927
(8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170962498
N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174197045
(8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963322
(2S,4R)-4-(difluoromethoxy)-N-(1H-indazol-6-ylmethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 174197284

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 170962946) is (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1CC[C@@H](O)[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WHDZDMGXJLDKAT-XIKOKIGWSA-N. The full InChI is InChI=1S/C20H18N2O6S/c23-12-7-8-22(18(12)20(26)27)17(24)10-21-19(25)11-5-6-16-14(9-11)28-13-3-1-2-4-15(13)29-16/h1-6,9,12,18,23H,7-8,10H2,(H,21,25)(H,26,27)/t12-,18+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.44 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170962946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).