2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid

C21H31NO5 — CID 4106169

IUPAC2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid
SMILESCc1ccc(O)c(C(=O)CCCCCCCCCCC(=O)NCC(=O)O)c1
InChIInChI=1S/C21H31NO5/c1-16-12-13-19(24)17(14-16)18(23)10-8-6-4-2-3-5-7-9-11-20(25)22-15-21(26)27/h12-14,24H,2-11,15H2,1H3,(H,22,25)(H,26,27)
InChIKeySPGAVCFGZSDQKL-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.99
Rot. Bonds14

About 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid

2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid (PubChem CID 4106169) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid
PubChem CID4106169
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid
SMILESCc1ccc(O)c(C(=O)CCCCCCCCCCC(=O)NCC(=O)O)c1
InChIInChI=1S/C21H31NO5/c1-16-12-13-19(24)17(14-16)18(23)10-8-6-4-2-3-5-7-9-11-20(25)22-15-21(26)27/h12-14,24H,2-11,15H2,1H3,(H,22,25)(H,26,27)
InChIKeySPGAVCFGZSDQKL-UHFFFAOYSA-N
XLogP3.99
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic 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

2-[[(10Z)-10-hydroxyimino-10-(2-hydroxy-5-methylphenyl)decanoyl]amino]acetic acid
CID 136720858
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777
1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157
2-[[2-[(2-hydroxy-4-methylbenzoyl)amino]acetyl]amino]acetic acid
CID 43465546
sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate
CID 110193908
9-(2-hydroxy-4-methylanilino)-9-oxononanoic acid
CID 22468230
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
2-[[12-(methylamino)-12-oxododecanoyl]amino]acetic acid
CID 163272447
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351
N-[4-(2-hydroxy-5-methylphenyl)-4-oxobutyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 160565764

Frequently Asked Questions

What is the IUPAC name of 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid?
The IUPAC name of 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid (CID 4106169) is 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid?
The canonical SMILES for 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid is Cc1ccc(O)c(C(=O)CCCCCCCCCCC(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid?
The InChIKey is SPGAVCFGZSDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-16-12-13-19(24)17(14-16)18(23)10-8-6-4-2-3-5-7-9-11-20(25)22-15-21(26)27/h12-14,24H,2-11,15H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid?
2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid has a molecular weight of 377.48 g/mol, XLogP of 3.99, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid is sourced from PubChem (CID 4106169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).