(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid

C22H19NO8 — CID 124931882

IUPAC(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)O
InChIInChI=1S/C22H19NO8/c24-19(23-17(21(27)28)9-10-20(25)26)12-30-15-7-5-13(6-8-15)18-11-14-3-1-2-4-16(14)22(29)31-18/h1-8,11,17H,9-10,12H2,(H,23,24)(H,25,26)(H,27,28)/t17-/m1/s1
InChIKeyQTKNOJKBCBQEIX-QGZVFWFLSA-N
MW425.39 g/mol
LogP2.27
Rot. Bonds9

About (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid

(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid (PubChem CID 124931882) has the molecular formula C22H19NO8 and a molecular weight of 425.39 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid
PubChem CID124931882
Molecular FormulaC22H19NO8
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Name(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)O
InChIInChI=1S/C22H19NO8/c24-19(23-17(21(27)28)9-10-20(25)26)12-30-15-7-5-13(6-8-15)18-11-14-3-1-2-4-16(14)22(29)31-18/h1-8,11,17H,9-10,12H2,(H,23,24)(H,25,26)(H,27,28)/t17-/m1/s1
InChIKeyQTKNOJKBCBQEIX-QGZVFWFLSA-N
XLogP2.27
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid (CID 124931882) is (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid?
The InChIKey is QTKNOJKBCBQEIX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19NO8/c24-19(23-17(21(27)28)9-10-20(25)26)12-30-15-7-5-13(6-8-15)18-11-14-3-1-2-4-16(14)22(29)31-18/h1-8,11,17H,9-10,12H2,(H,23,24)(H,25,26)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid?
(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid has a molecular weight of 425.39 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 124931882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).