4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid

C12H17NO5 — CID 20646788

IUPAC4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
SMILESCOc1ccc(CNC(CC(=O)O)C(O)O)cc1
InChIInChI=1S/C12H17NO5/c1-18-9-4-2-8(3-5-9)7-13-10(12(16)17)6-11(14)15/h2-5,10,12-13,16-17H,6-7H2,1H3,(H,14,15)
InChIKeyHCNKXEHAAPWGPN-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.06
Rot. Bonds7

About 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid

4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid (PubChem CID 20646788) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
PubChem CID20646788
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
SMILESCOc1ccc(CNC(CC(=O)O)C(O)O)cc1
InChIInChI=1S/C12H17NO5/c1-18-9-4-2-8(3-5-9)7-13-10(12(16)17)6-11(14)15/h2-5,10,12-13,16-17H,6-7H2,1H3,(H,14,15)
InChIKeyHCNKXEHAAPWGPN-UHFFFAOYSA-N
XLogP-0.06
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane
CID 162160332
1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid
CID 174954701
(2R)-2-[(4-methoxyphenyl)methylamino]-2-phenyl-N-propan-2-ylacetamide
CID 94640724
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
N-[(4-methoxyphenyl)methyl]-N'-propan-2-ylpropanediamide
CID 108940806
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid (CID 20646788) is 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid is COc1ccc(CNC(CC(=O)O)C(O)O)cc1.
What is the InChIKey of 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid?
The InChIKey is HCNKXEHAAPWGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-18-9-4-2-8(3-5-9)7-13-10(12(16)17)6-11(14)15/h2-5,10,12-13,16-17H,6-7H2,1H3,(H,14,15).
What are the key properties of 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid?
4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 20646788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).