methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate

C14H20N2O5 — CID 171883730

IUPACmethyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
SMILESCOC(=O)c1cc(N)cc(C(O)C(O)CCNC(C)=O)c1
InChIInChI=1S/C14H20N2O5/c1-8(17)16-4-3-12(18)13(19)9-5-10(14(20)21-2)7-11(15)6-9/h5-7,12-13,18-19H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyDCHKHVSDLDRWAX-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.02
Rot. Bonds6

About methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate

methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate (PubChem CID 171883730) 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)-5-aminobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
PubChem CID171883730
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Namemethyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
SMILESCOC(=O)c1cc(N)cc(C(O)C(O)CCNC(C)=O)c1
InChIInChI=1S/C14H20N2O5/c1-8(17)16-4-3-12(18)13(19)9-5-10(14(20)21-2)7-11(15)6-9/h5-7,12-13,18-19H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyDCHKHVSDLDRWAX-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 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
CID 171858622
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625
methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171883516
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882761
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate?
The IUPAC name of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate (CID 171883730) is methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate.
What is the SMILES notation for methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate?
The canonical SMILES for methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate is COC(=O)c1cc(N)cc(C(O)C(O)CCNC(C)=O)c1.
What is the InChIKey of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate?
The InChIKey is DCHKHVSDLDRWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-8(17)16-4-3-12(18)13(19)9-5-10(14(20)21-2)7-11(15)6-9/h5-7,12-13,18-19H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate?
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-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)-5-aminobenzoate is sourced from PubChem (CID 171883730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).