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

C21H17NO8 — CID 124931731

IUPAC(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)O
InChIInChI=1S/C21H17NO8/c23-18(22-16(20(26)27)10-19(24)25)11-29-14-7-5-12(6-8-14)17-9-13-3-1-2-4-15(13)21(28)30-17/h1-9,16H,10-11H2,(H,22,23)(H,24,25)(H,26,27)/t16-/m1/s1
InChIKeyGVFPXESCNYPCIK-MRXNPFEDSA-N
MW411.37 g/mol
LogP1.88
Rot. Bonds8

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

(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid (PubChem CID 124931731) has the molecular formula C21H17NO8 and a molecular weight of 411.37 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid
PubChem CID124931731
Molecular FormulaC21H17NO8
Molecular Weight411.37 g/mol
Exact Mass411.10
IUPAC Name(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)O
InChIInChI=1S/C21H17NO8/c23-18(22-16(20(26)27)10-19(24)25)11-29-14-7-5-12(6-8-14)17-9-13-3-1-2-4-15(13)21(28)30-17/h1-9,16H,10-11H2,(H,22,23)(H,24,25)(H,26,27)/t16-/m1/s1
InChIKeyGVFPXESCNYPCIK-MRXNPFEDSA-N
XLogP1.88
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.88
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]butanedioic acid?
The IUPAC name of (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid (CID 124931731) is (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid is O=C(O)C[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]butanedioic acid?
The InChIKey is GVFPXESCNYPCIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H17NO8/c23-18(22-16(20(26)27)10-19(24)25)11-29-14-7-5-12(6-8-14)17-9-13-3-1-2-4-15(13)21(28)30-17/h1-9,16H,10-11H2,(H,22,23)(H,24,25)(H,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid?
(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid has a molecular weight of 411.37 g/mol, XLogP of 1.88, 8 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]butanedioic acid is sourced from PubChem (CID 124931731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).