methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate

C14H20N2O5 — CID 171883727

IUPACmethyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CCNC(C)=O)c1N
InChIInChI=1S/C14H20N2O5/c1-8(17)16-7-6-11(18)13(19)9-4-3-5-10(12(9)15)14(20)21-2/h3-5,11,13,18-19H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyIFUFJHBUMISXEA-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.02
Rot. Bonds6

About methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate

methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate (PubChem CID 171883727) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
PubChem CID171883727
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Namemethyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
SMILESCOC(=O)c1cccc(C(O)C(O)CCNC(C)=O)c1N
InChIInChI=1S/C14H20N2O5/c1-8(17)16-7-6-11(18)13(19)9-4-3-5-10(12(9)15)14(20)21-2/h3-5,11,13,18-19H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyIFUFJHBUMISXEA-UHFFFAOYSA-N
XLogP-0.02
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate
CID 170830610
N-[4-(2-amino-4-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883166
N-[4-(2-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882497
N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883543
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884504
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
N-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882639

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate?
The IUPAC name of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate (CID 171883727) is methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate.
What is the SMILES notation for methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate?
The canonical SMILES for methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate is COC(=O)c1cccc(C(O)C(O)CCNC(C)=O)c1N.
What is the InChIKey of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate?
The InChIKey is IFUFJHBUMISXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-8(17)16-7-6-11(18)13(19)9-4-3-5-10(12(9)15)14(20)21-2/h3-5,11,13,18-19H,6-7,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate?
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate has a molecular weight of 296.32 g/mol, XLogP of -0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate is sourced from PubChem (CID 171883727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).