2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid

C33H35N3O11 — CID 11093509

IUPAC2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H35N3O11/c1-3-21-17-20(13-14-24(21)36(30(40)33(45)46)25-10-5-4-9-22(25)31(41)42)18-23(35-19(2)37)29(39)34-15-6-7-16-47-27-12-8-11-26(38)28(27)32(43)44/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,34,39)(H,35,37)(H,41,42)(H,43,44)(H,45,46)
InChIKeyHMUGMCSGKHKDGY-UHFFFAOYSA-N
MW649.65 g/mol
LogP3.12
Rot. Bonds15

About 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid

2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid (PubChem CID 11093509) has the molecular formula C33H35N3O11 and a molecular weight of 649.65 g/mol. Its IUPAC name is 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid
PubChem CID11093509
Molecular FormulaC33H35N3O11
Molecular Weight649.65 g/mol
Exact Mass649.23
IUPAC Name2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H35N3O11/c1-3-21-17-20(13-14-24(21)36(30(40)33(45)46)25-10-5-4-9-22(25)31(41)42)18-23(35-19(2)37)29(39)34-15-6-7-16-47-27-12-8-11-26(38)28(27)32(43)44/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,34,39)(H,35,37)(H,41,42)(H,43,44)(H,45,46)
InChIKeyHMUGMCSGKHKDGY-UHFFFAOYSA-N
XLogP3.12
TPSA219.87 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.65
LogP ≤ 53.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid?
The IUPAC name of 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid (CID 11093509) is 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid.
What is the SMILES notation for 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid?
The canonical SMILES for 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid?
The InChIKey is HMUGMCSGKHKDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O11/c1-3-21-17-20(13-14-24(21)36(30(40)33(45)46)25-10-5-4-9-22(25)31(41)42)18-23(35-19(2)37)29(39)34-15-6-7-16-47-27-12-8-11-26(38)28(27)32(43)44/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,34,39)(H,35,37)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid?
2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid has a molecular weight of 649.65 g/mol, XLogP of 3.12, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid is sourced from PubChem (CID 11093509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).