3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid

C13H18N2O4 — CID 107265225

IUPAC3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
SMILESCCNCC(C)C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H18N2O4/c1-3-14-7-8(2)12(17)15-10-6-9(13(18)19)4-5-11(10)16/h4-6,8,14,16H,3,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyUNKQXYYHBVHIEO-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.27
Rot. Bonds6

About 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid

3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid (PubChem CID 107265225) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
PubChem CID107265225
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
SMILESCCNCC(C)C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H18N2O4/c1-3-14-7-8(2)12(17)15-10-6-9(13(18)19)4-5-11(10)16/h4-6,8,14,16H,3,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyUNKQXYYHBVHIEO-UHFFFAOYSA-N
XLogP1.27
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
3-(ethylamino)-N-(2-hydroxy-5-methoxyphenyl)-2-methylpropanamide
CID 102695614
3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
CID 108730255
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
CID 62865745
5-[[3-(ethylamino)-2-methylpropanoyl]amino]pyridine-3-carboxylic acid
CID 63154540
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
3-(ethylsulfanylamino)-4-hydroxybenzoic acid
CID 152581064
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
3-(ethylamino)-2-methyl-N-(2-methylphenyl)propanamide
CID 45097653

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid (CID 107265225) is 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid is CCNCC(C)C(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid?
The InChIKey is UNKQXYYHBVHIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-14-7-8(2)12(17)15-10-6-9(13(18)19)4-5-11(10)16/h4-6,8,14,16H,3,7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid?
3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 107265225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).