4-(2,3-dihydroxypropylamino)phthalic acid

C11H13NO6 — CID 168596094

IUPAC4-(2,3-dihydroxypropylamino)phthalic acid
SMILESO=C(O)c1ccc(NCC(O)CO)cc1C(=O)O
InChIInChI=1S/C11H13NO6/c13-5-7(14)4-12-6-1-2-8(10(15)16)9(3-6)11(17)18/h1-3,7,12-14H,4-5H2,(H,15,16)(H,17,18)
InChIKeyCPOPVCFVVZWXLR-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.15
Rot. Bonds6

About 4-(2,3-dihydroxypropylamino)phthalic acid

4-(2,3-dihydroxypropylamino)phthalic acid (PubChem CID 168596094) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylamino)phthalic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylamino)phthalic acid
PubChem CID168596094
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name4-(2,3-dihydroxypropylamino)phthalic acid
SMILESO=C(O)c1ccc(NCC(O)CO)cc1C(=O)O
InChIInChI=1S/C11H13NO6/c13-5-7(14)4-12-6-1-2-8(10(15)16)9(3-6)11(17)18/h1-3,7,12-14H,4-5H2,(H,15,16)(H,17,18)
InChIKeyCPOPVCFVVZWXLR-UHFFFAOYSA-N
XLogP-0.15
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373
5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
CID 168594404
5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 168595086
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
2-chloro-5-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168593187
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
[3-(2,3-dihydroxypropylamino)phenyl]urea
CID 23202913

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylamino)phthalic acid?
The IUPAC name of 4-(2,3-dihydroxypropylamino)phthalic acid (CID 168596094) is 4-(2,3-dihydroxypropylamino)phthalic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropylamino)phthalic acid?
The canonical SMILES for 4-(2,3-dihydroxypropylamino)phthalic acid is O=C(O)c1ccc(NCC(O)CO)cc1C(=O)O.
What is the InChIKey of 4-(2,3-dihydroxypropylamino)phthalic acid?
The InChIKey is CPOPVCFVVZWXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c13-5-7(14)4-12-6-1-2-8(10(15)16)9(3-6)11(17)18/h1-3,7,12-14H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 4-(2,3-dihydroxypropylamino)phthalic acid?
4-(2,3-dihydroxypropylamino)phthalic acid has a molecular weight of 255.23 g/mol, XLogP of -0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylamino)phthalic acid is sourced from PubChem (CID 168596094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).