2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid

C12H17NO6 — CID 114009470

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(CO)(CO)CO)c1
InChIInChI=1S/C12H17NO6/c1-19-8-2-3-9(11(17)18)10(4-8)13-12(5-14,6-15)7-16/h2-4,13-16H,5-7H2,1H3,(H,17,18)
InChIKeyGOWUGAOJUNNNOG-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.48
Rot. Bonds7

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid (PubChem CID 114009470) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
PubChem CID114009470
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(CO)(CO)CO)c1
InChIInChI=1S/C12H17NO6/c1-19-8-2-3-9(11(17)18)10(4-8)13-12(5-14,6-15)7-16/h2-4,13-16H,5-7H2,1H3,(H,17,18)
InChIKeyGOWUGAOJUNNNOG-UHFFFAOYSA-N
XLogP-0.48
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009475
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845814
4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
CID 81304860
2-(2,2-dimethylhydrazinyl)-4-methoxybenzoic acid
CID 83025083
2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
CID 113303117
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
CID 103968378
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
4-methoxy-2-(phenacylamino)benzoic acid
CID 595749

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid (CID 114009470) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(CO)(CO)CO)c1.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid?
The InChIKey is GOWUGAOJUNNNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-19-8-2-3-9(11(17)18)10(4-8)13-12(5-14,6-15)7-16/h2-4,13-16H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid has a molecular weight of 271.27 g/mol, XLogP of -0.48, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 114009470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).