4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid

C12H15NO6 — CID 171878356

IUPAC4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
SMILESCOC(=O)c1cc(N)cc(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C12H15NO6/c1-19-12(18)7-2-6(3-8(13)4-7)11(17)9(14)5-10(15)16/h2-4,9,11,14,17H,5,13H2,1H3,(H,15,16)
InChIKeyJNDHWZUONYMRSQ-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.08
Rot. Bonds5

About 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid

4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878356) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878356
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
SMILESCOC(=O)c1cc(N)cc(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C12H15NO6/c1-19-12(18)7-2-6(3-8(13)4-7)11(17)9(14)5-10(15)16/h2-4,9,11,14,17H,5,13H2,1H3,(H,15,16)
InChIKeyJNDHWZUONYMRSQ-UHFFFAOYSA-N
XLogP-0.08
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.08
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-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
CID 171858622
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
4-(2-amino-5-methoxycarbonyl-3-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171878308
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818309
methyl 3-amino-5-ethylsulfanylbenzoate
CID 91876098

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid (CID 171878356) is 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid is COC(=O)c1cc(N)cc(C(O)C(O)CC(=O)O)c1.
What is the InChIKey of 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is JNDHWZUONYMRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-19-12(18)7-2-6(3-8(13)4-7)11(17)9(14)5-10(15)16/h2-4,9,11,14,17H,5,13H2,1H3,(H,15,16).
What are the key properties of 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 269.25 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).