(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

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

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Related Compounds

(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid
CID 124931731
(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
CID 124931905
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999
5-methoxy-5-oxo-2-[(2-phenoxyacetyl)amino]pentanoic acid
CID 82780603
2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
CID 71536965
N-[(2R)-1-hydroxypropan-2-yl]-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide
CID 51808629
3-phenylbenzo[g]isochromen-1-one
CID 10849789
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
N'-(2-naphthalen-2-yloxyacetyl)-2-(4-phenylphenoxy)acetohydrazide
CID 4512962
(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 1194304
5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
CID 3843774

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).