3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid

C13H18N2O3 — CID 62852213

IUPAC3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
SMILESCCNCC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-3-14-8-9(2)12(16)15-11-6-4-5-10(7-11)13(17)18/h4-7,9,14H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOTRQOLLHOSUODN-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.57
Rot. Bonds6

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

3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid (PubChem CID 62852213) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
PubChem CID62852213
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
SMILESCCNCC(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-3-14-8-9(2)12(16)15-11-6-4-5-10(7-11)13(17)18/h4-7,9,14H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOTRQOLLHOSUODN-UHFFFAOYSA-N
XLogP1.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetamidophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62851264
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
5-[[3-(ethylamino)-2-methylpropanoyl]amino]pyridine-3-carboxylic acid
CID 63154540
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
CID 107265225
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
2-[3-[[3-(ethylamino)-2-methylpropanoyl]amino]phenoxy]acetic acid
CID 63771678
3-[[3-(4-fluorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007903
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid (CID 62852213) is 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid is CCNCC(C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid?
The InChIKey is OTRQOLLHOSUODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-14-8-9(2)12(16)15-11-6-4-5-10(7-11)13(17)18/h4-7,9,14H,3,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid?
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 62852213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).