2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid

C14H20N2O4 — CID 104644042

IUPAC2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid
SMILESCc1ccc(C(=O)NCCNCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-10-3-5-11(6-4-10)12(17)16-8-7-15-9-14(2,20)13(18)19/h3-6,15,20H,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyONGKUASJRXMOLT-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.15
Rot. Bonds7

About 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid

2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid (PubChem CID 104644042) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid
PubChem CID104644042
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid
SMILESCc1ccc(C(=O)NCCNCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-10-3-5-11(6-4-10)12(17)16-8-7-15-9-14(2,20)13(18)19/h3-6,15,20H,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyONGKUASJRXMOLT-UHFFFAOYSA-N
XLogP0.15
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 104644043
N-[2-[(2-hydroxy-2-methylbutyl)amino]ethyl]-4-methylbenzamide
CID 114492848
N-[2-[(2-ethyl-2-hydroxybutyl)amino]ethyl]-4-methylbenzamide
CID 114492846
N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide
CID 81419217
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
N-[2-(2-ethylsulfanylethylamino)ethyl]-4-methylbenzamide
CID 104668564
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]ethyl]-4-methylbenzamide
CID 60966159
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-(2-hydroxy-2-phenylpropyl)-4-methylbenzamide
CID 110663962
N-(2-hydroxy-2-methylbutyl)-4-methylbenzamide
CID 65109665
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66171951

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid (CID 104644042) is 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid is Cc1ccc(C(=O)NCCNCC(C)(O)C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid?
The InChIKey is ONGKUASJRXMOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-3-5-11(6-4-10)12(17)16-8-7-15-9-14(2,20)13(18)19/h3-6,15,20H,7-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid?
2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid is sourced from PubChem (CID 104644042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).