2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid

C29H47NO9S — CID 140867778

IUPAC2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)c1ccccc1OS(=O)(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C29H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(25(29(34)35)23-27(31)32)28(33)24-20-17-18-21-26(24)39-40(36,37)38/h17-18,20-21,25H,2-16,19,22-23H2,1H3,(H,31,32)(H,34,35)(H,36,37,38)
InChIKeyNXIVBVGPENRTDZ-UHFFFAOYSA-N
MW585.76 g/mol
LogP6.50
Rot. Bonds24

About 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid

2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid (PubChem CID 140867778) has the molecular formula C29H47NO9S and a molecular weight of 585.76 g/mol. Its IUPAC name is 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid
PubChem CID140867778
Molecular FormulaC29H47NO9S
Molecular Weight585.76 g/mol
Exact Mass585.30
IUPAC Name2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)c1ccccc1OS(=O)(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C29H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(25(29(34)35)23-27(31)32)28(33)24-20-17-18-21-26(24)39-40(36,37)38/h17-18,20-21,25H,2-16,19,22-23H2,1H3,(H,31,32)(H,34,35)(H,36,37,38)
InChIKeyNXIVBVGPENRTDZ-UHFFFAOYSA-N
XLogP6.50
TPSA158.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride
CID 173398548
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
2-[1-(dipentylamino)pentoxy]benzoic acid
CID 66774571
N-(3-chloropropyl)-2-ethoxy-N-propan-2-ylbenzamide
CID 63391137
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
N-pentyl-N-propan-2-yl-2-(propylamino)benzamide
CID 62174124
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid
CID 122459715
N-(3-aminopropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 43136698
5-dodecyl-2-sulfooxybenzoic acid
CID 19779159

Frequently Asked Questions

What is the IUPAC name of 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid?
The IUPAC name of 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid (CID 140867778) is 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid?
The canonical SMILES for 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid is CCCCCCCCCCCCCCCCCCN(C(=O)c1ccccc1OS(=O)(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid?
The InChIKey is NXIVBVGPENRTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(25(29(34)35)23-27(31)32)28(33)24-20-17-18-21-26(24)39-40(36,37)38/h17-18,20-21,25H,2-16,19,22-23H2,1H3,(H,31,32)(H,34,35)(H,36,37,38).
What are the key properties of 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid?
2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid has a molecular weight of 585.76 g/mol, XLogP of 6.50, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid is sourced from PubChem (CID 140867778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).