(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid

C22H20N2O8 — CID 45377045

IUPAC(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)C(=O)O
InChIInChI=1S/C22H20N2O8/c25-18(22(30)31)23-17(21(28)29)12-13-6-8-14(9-7-13)32-11-3-10-24-19(26)15-4-1-2-5-16(15)20(24)27/h1-2,4-9,17H,3,10-12H2,(H,23,25)(H,28,29)(H,30,31)/t17-/m1/s1
InChIKeyOPZUVYWAOXCPBR-QGZVFWFLSA-N
MW440.41 g/mol
LogP0.95
Rot. Bonds9

About (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid

(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid (PubChem CID 45377045) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
PubChem CID45377045
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)C(=O)O
InChIInChI=1S/C22H20N2O8/c25-18(22(30)31)23-17(21(28)29)12-13-6-8-14(9-7-13)32-11-3-10-24-19(26)15-4-1-2-5-16(15)20(24)27/h1-2,4-9,17H,3,10-12H2,(H,23,25)(H,28,29)(H,30,31)/t17-/m1/s1
InChIKeyOPZUVYWAOXCPBR-QGZVFWFLSA-N
XLogP0.95
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid
CID 58748832
3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
CID 110495054
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 118759856
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
CID 20577791
(2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 70080057
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid (CID 45377045) is (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid is O=C(O)C(=O)N[C@H](Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is OPZUVYWAOXCPBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20N2O8/c25-18(22(30)31)23-17(21(28)29)12-13-6-8-14(9-7-13)32-11-3-10-24-19(26)15-4-1-2-5-16(15)20(24)27/h1-2,4-9,17H,3,10-12H2,(H,23,25)(H,28,29)(H,30,31)/t17-/m1/s1.
What are the key properties of (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 440.41 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45377045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).