methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate

C12H16N2O4 — CID 171895560

IUPACmethyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
SMILES[H]/N=C(\N)c1cccc(C(O)C(O)CC(=O)OC)c1
InChIInChI=1S/C12H16N2O4/c1-18-10(16)6-9(15)11(17)7-3-2-4-8(5-7)12(13)14/h2-5,9,11,15,17H,6H2,1H3,(H3,13,14)
InChIKeyKGDZPWLAPFIONP-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.07
Rot. Bonds5

About methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate

methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895560) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
PubChem CID171895560
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
SMILES[H]/N=C(\N)c1cccc(C(O)C(O)CC(=O)OC)c1
InChIInChI=1S/C12H16N2O4/c1-18-10(16)6-9(15)11(17)7-3-2-4-8(5-7)12(13)14/h2-5,9,11,15,17H,6H2,1H3,(H3,13,14)
InChIKeyKGDZPWLAPFIONP-UHFFFAOYSA-N
XLogP-0.07
TPSA116.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
CID 171862004
methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate
CID 10595198
3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171891979
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
CID 171895715
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
3-(4-azido-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171879435
3-(4,5-dimethylhexan-2-yl)benzenecarboximidamide
CID 142243155
3-butan-2-ylbenzenecarboximidamide
CID 129164232

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate (CID 171895560) is methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate is [H]/N=C(\N)c1cccc(C(O)C(O)CC(=O)OC)c1.
What is the InChIKey of methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is KGDZPWLAPFIONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-10(16)6-9(15)11(17)7-3-2-4-8(5-7)12(13)14/h2-5,9,11,15,17H,6H2,1H3,(H3,13,14).
What are the key properties of methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate?
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 252.27 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).