(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate

C21H23N2O5- — CID 143154945

IUPAC(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]([O-])[C@@H](O)C(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H23N2O5/c1-13(14-7-9-17(28-2)10-8-14)22-20(26)18(24)19(25)21(27)23-11-15-5-3-4-6-16(15)12-23/h3-10,13,18-19,25H,11-12H2,1-2H3,(H,22,26)/q-1/t13-,18-,19-/m1/s1
InChIKeyINIGVONFIZSLEZ-UPRAQXHNSA-N
MW383.42 g/mol
LogP0.50
Rot. Bonds6

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate (PubChem CID 143154945) has the molecular formula C21H23N2O5- and a molecular weight of 383.42 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate.

Molecular Properties

Compound Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate
PubChem CID143154945
Molecular FormulaC21H23N2O5-
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]([O-])[C@@H](O)C(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C21H23N2O5/c1-13(14-7-9-17(28-2)10-8-14)22-20(26)18(24)19(25)21(27)23-11-15-5-3-4-6-16(15)12-23/h3-10,13,18-19,25H,11-12H2,1-2H3,(H,22,26)/q-1/t13-,18-,19-/m1/s1
InChIKeyINIGVONFIZSLEZ-UPRAQXHNSA-N
XLogP0.50
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate?
The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate (CID 143154945) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate.
What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate?
The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate is COc1ccc([C@@H](C)NC(=O)[C@H]([O-])[C@@H](O)C(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate?
The InChIKey is INIGVONFIZSLEZ-UPRAQXHNSA-N. The full InChI is InChI=1S/C21H23N2O5/c1-13(14-7-9-17(28-2)10-8-14)22-20(26)18(24)19(25)21(27)23-11-15-5-3-4-6-16(15)12-23/h3-10,13,18-19,25H,11-12H2,1-2H3,(H,22,26)/q-1/t13-,18-,19-/m1/s1.
What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate?
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate has a molecular weight of 383.42 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate is sourced from PubChem (CID 143154945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).