3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate

C15H22N2O6 — CID 139397465

IUPAC3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate
SMILESCC(CCO)OC(=O)NCCCOC(=O)c1cc(N)ccc1O
InChIInChI=1S/C15H22N2O6/c1-10(5-7-18)23-15(21)17-6-2-8-22-14(20)12-9-11(16)3-4-13(12)19/h3-4,9-10,18-19H,2,5-8,16H2,1H3,(H,17,21)
InChIKeyMZJKOIOVNYRDCA-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.02
Rot. Bonds8

About 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate

3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate (PubChem CID 139397465) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate
PubChem CID139397465
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate
SMILESCC(CCO)OC(=O)NCCCOC(=O)c1cc(N)ccc1O
InChIInChI=1S/C15H22N2O6/c1-10(5-7-18)23-15(21)17-6-2-8-22-14(20)12-9-11(16)3-4-13(12)19/h3-4,9-10,18-19H,2,5-8,16H2,1H3,(H,17,21)
InChIKeyMZJKOIOVNYRDCA-UHFFFAOYSA-N
XLogP1.02
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl 5-amino-2-hydroxybenzoate
CID 61302134
4-methylpentyl 4-amino-2-hydroxybenzoate
CID 61304479
4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
5-hydroxypentyl 4-amino-2-hydroxybenzoate
CID 121013033
(4-methoxyphenyl)methyl 5-amino-2-hydroxybenzoate
CID 61303104
5-amino-2-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 120616939
5-amino-2-hydroxy-N-propylbenzamide
CID 19822912
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
methyl 5-amino-2-(3-hydroxypropylsulfanyl)benzoate
CID 66129162
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate?
The IUPAC name of 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate (CID 139397465) is 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate.
What is the SMILES notation for 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate?
The canonical SMILES for 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate is CC(CCO)OC(=O)NCCCOC(=O)c1cc(N)ccc1O.
What is the InChIKey of 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate?
The InChIKey is MZJKOIOVNYRDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-10(5-7-18)23-15(21)17-6-2-8-22-14(20)12-9-11(16)3-4-13(12)19/h3-4,9-10,18-19H,2,5-8,16H2,1H3,(H,17,21).
What are the key properties of 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate?
3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate has a molecular weight of 326.35 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutan-2-yloxycarbonylamino)propyl 5-amino-2-hydroxybenzoate is sourced from PubChem (CID 139397465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).