3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid

C14H18N2O5 — CID 106405133

IUPAC3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
SMILESC=CCCOCCNC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C14H18N2O5/c1-2-3-8-21-9-7-15-14(20)16-11-6-4-5-10(12(11)17)13(18)19/h2,4-6,17H,1,3,7-9H2,(H,18,19)(H2,15,16,20)
InChIKeyKSXAYXHLDBEPNH-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.80
Rot. Bonds8

About 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid

3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid (PubChem CID 106405133) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
PubChem CID106405133
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
SMILESC=CCCOCCNC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C14H18N2O5/c1-2-3-8-21-9-7-15-14(20)16-11-6-4-5-10(12(11)17)13(18)19/h2,4-6,17H,1,3,7-9H2,(H,18,19)(H2,15,16,20)
InChIKeyKSXAYXHLDBEPNH-UHFFFAOYSA-N
XLogP1.80
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430779
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
CID 106405052
N-(2-but-3-enoxyethyl)-2,6-dihydroxybenzamide
CID 103890690
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid
CID 114185326
(2S)-2-amino-N-(2-but-3-enoxyethyl)-2-phenylacetamide
CID 106398430

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid?
The IUPAC name of 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid (CID 106405133) is 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid is C=CCCOCCNC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid?
The InChIKey is KSXAYXHLDBEPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-3-8-21-9-7-15-14(20)16-11-6-4-5-10(12(11)17)13(18)19/h2,4-6,17H,1,3,7-9H2,(H,18,19)(H2,15,16,20).
What are the key properties of 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid?
3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 106405133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).