2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C34H37N3O11 — CID 10211810

IUPAC2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)/t24-/m0/s1
InChIKeyIQYFRRLUZSIOTL-DEOSSOPVSA-N
MW663.68 g/mol
LogP3.21
Rot. Bonds15

About 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 10211810) has the molecular formula C34H37N3O11 and a molecular weight of 663.68 g/mol. Its IUPAC name is 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID10211810
Molecular FormulaC34H37N3O11
Molecular Weight663.68 g/mol
Exact Mass663.24
IUPAC Name2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)/t24-/m0/s1
InChIKeyIQYFRRLUZSIOTL-DEOSSOPVSA-N
XLogP3.21
TPSA208.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.68
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 10211810) is 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is IQYFRRLUZSIOTL-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)/t24-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 663.68 g/mol, XLogP of 3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 10211810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).