3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid

C15H22N2O4 — CID 104833778

IUPAC3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
SMILESCCC(C)CN(CC)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C15H22N2O4/c1-4-10(3)9-17(5-2)15(21)16-12-8-6-7-11(13(12)18)14(19)20/h6-8,10,18H,4-5,9H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyAOEMJTFDIHRUKO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.99
Rot. Bonds6

About 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid

3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid (PubChem CID 104833778) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
PubChem CID104833778
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
SMILESCCC(C)CN(CC)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C15H22N2O4/c1-4-10(3)9-17(5-2)15(21)16-12-8-6-7-11(13(12)18)14(19)20/h6-8,10,18H,4-5,9H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyAOEMJTFDIHRUKO-UHFFFAOYSA-N
XLogP2.99
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 79480960
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959
2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458475
N-ethyl-2-(methylamino)-N-(2-methylbutyl)benzamide
CID 79469822
2-hydroxy-3-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458477
2-[4-[[ethyl(2-methylbutyl)carbamoyl]amino]phenyl]acetic acid
CID 79480744
2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 104833506
3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid
CID 151909186
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
4-chloro-2-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61194941

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid (CID 104833778) is 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid is CCC(C)CN(CC)C(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is AOEMJTFDIHRUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-10(3)9-17(5-2)15(21)16-12-8-6-7-11(13(12)18)14(19)20/h6-8,10,18H,4-5,9H2,1-3H3,(H,16,21)(H,19,20).
What are the key properties of 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid?
3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 104833778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).