2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid

C13H17NO6 — CID 107847575

IUPAC2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NC(CO)(CO)CO
InChIInChI=1S/C13H17NO6/c15-6-13(7-16,8-17)14-11(18)5-9-3-1-2-4-10(9)12(19)20/h1-4,15-17H,5-8H2,(H,14,18)(H,19,20)
InChIKeyIORGFVOJZVALBN-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.24
Rot. Bonds7

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

2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 107847575) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID107847575
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NC(CO)(CO)CO
InChIInChI=1S/C13H17NO6/c15-6-13(7-16,8-17)14-11(18)5-9-3-1-2-4-10(9)12(19)20/h1-4,15-17H,5-8H2,(H,14,18)(H,19,20)
InChIKeyIORGFVOJZVALBN-UHFFFAOYSA-N
XLogP-1.24
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid
CID 174996874
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-pyridin-2-ylacetamide
CID 107845294
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
CID 104601719
2-(2-methoxy-2-methylpropyl)benzoic acid
CID 117111489
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide
CID 58879695
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
CID 115923659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid (CID 107847575) is 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)NC(CO)(CO)CO.
What is the InChIKey of 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is IORGFVOJZVALBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c15-6-13(7-16,8-17)14-11(18)5-9-3-1-2-4-10(9)12(19)20/h1-4,15-17H,5-8H2,(H,14,18)(H,19,20).
What are the key properties of 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid?
2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.24, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 107847575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).