(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid

C24H27NO6 — CID 124931999

IUPAC(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid
SMILESCCCC[C@@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1C)C(=O)O
InChIInChI=1S/C24H27NO6/c1-3-4-9-19(23(27)28)25-22(26)14-30-20-11-10-17(12-15(20)2)21-13-16-7-5-6-8-18(16)24(29)31-21/h5-8,10-12,19,21H,3-4,9,13-14H2,1-2H3,(H,25,26)(H,27,28)/t19-,21-/m1/s1
InChIKeyYZXRBTSWMKCPFA-TZIWHRDSSA-N
MW425.48 g/mol
LogP3.59
Rot. Bonds9

About (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid

(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid (PubChem CID 124931999) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid
PubChem CID124931999
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid
SMILESCCCC[C@@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1C)C(=O)O
InChIInChI=1S/C24H27NO6/c1-3-4-9-19(23(27)28)25-22(26)14-30-20-11-10-17(12-15(20)2)21-13-16-7-5-6-8-18(16)24(29)31-21/h5-8,10-12,19,21H,3-4,9,13-14H2,1-2H3,(H,25,26)(H,27,28)/t19-,21-/m1/s1
InChIKeyYZXRBTSWMKCPFA-TZIWHRDSSA-N
XLogP3.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid?
The IUPAC name of (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid (CID 124931999) is (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid is CCCC[C@@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid?
The InChIKey is YZXRBTSWMKCPFA-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-4-9-19(23(27)28)25-22(26)14-30-20-11-10-17(12-15(20)2)21-13-16-7-5-6-8-18(16)24(29)31-21/h5-8,10-12,19,21H,3-4,9,13-14H2,1-2H3,(H,25,26)(H,27,28)/t19-,21-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid?
(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid has a molecular weight of 425.48 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 124931999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).