4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid

C23H37NO8 — CID 174562395

IUPAC4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid
SMILESNc1ccc(C(=O)O)c(CC(O)CO)c1.O=C(O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C13H24O4.C10H13NO4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;11-7-1-2-9(10(14)15)6(3-7)4-8(13)5-12/h1-11H2,(H,14,15)(H,16,17);1-3,8,12-13H,4-5,11H2,(H,14,15)
InChIKeyLEBISNHDASOOBN-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.31
Rot. Bonds16

About 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid

4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid (PubChem CID 174562395) has the molecular formula C23H37NO8 and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid.

Molecular Properties

Compound Name4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid
PubChem CID174562395
Molecular FormulaC23H37NO8
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid
SMILESNc1ccc(C(=O)O)c(CC(O)CO)c1.O=C(O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C13H24O4.C10H13NO4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;11-7-1-2-9(10(14)15)6(3-7)4-8(13)5-12/h1-11H2,(H,14,15)(H,16,17);1-3,8,12-13H,4-5,11H2,(H,14,15)
InChIKeyLEBISNHDASOOBN-UHFFFAOYSA-N
XLogP3.31
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(2,3-dihydroxypropyl)benzoic acid;4-amino-2-(2,3-dihydroxypropyl)-3-ethylbenzoic acid
CID 68867194
decanedioic acid;hexakis(propane-1,2,3-triol)
CID 157296752
4-amino-2-(chloromethyl)benzoic acid
CID 18504952
4-amino-2-(2,3-dihydroxypropanoyl)benzoic acid
CID 22446557
4-amino-2-hexadecylbenzoic acid
CID 167455079
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
decanedioic acid;phthalic acid
CID 67564124
18,19-dihydroxynonadecanoic acid
CID 87167042
4-amino-2-(2-phenylethyl)benzoic acid
CID 66690543
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
6-(4-aminophenoxy)hexanoic acid
CID 3028577

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid?
The IUPAC name of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid (CID 174562395) is 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid.
What is the SMILES notation for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid?
The canonical SMILES for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid is Nc1ccc(C(=O)O)c(CC(O)CO)c1.O=C(O)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid?
The InChIKey is LEBISNHDASOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.C10H13NO4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;11-7-1-2-9(10(14)15)6(3-7)4-8(13)5-12/h1-11H2,(H,14,15)(H,16,17);1-3,8,12-13H,4-5,11H2,(H,14,15).
What are the key properties of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid?
4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid has a molecular weight of 455.55 g/mol, XLogP of 3.31, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid is sourced from PubChem (CID 174562395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).