3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid

C10H13NO5 — CID 170828381

IUPAC3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
SMILESNCC(O)C(O)c1cc(C(=O)O)ccc1O
InChIInChI=1S/C10H13NO5/c11-4-8(13)9(14)6-3-5(10(15)16)1-2-7(6)12/h1-3,8-9,12-14H,4,11H2,(H,15,16)
InChIKeyIWGZIMDPWZEDFG-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.56
Rot. Bonds4

About 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid

3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid (PubChem CID 170828381) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
PubChem CID170828381
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
SMILESNCC(O)C(O)c1cc(C(=O)O)ccc1O
InChIInChI=1S/C10H13NO5/c11-4-8(13)9(14)6-3-5(10(15)16)1-2-7(6)12/h1-3,8-9,12-14H,4,11H2,(H,15,16)
InChIKeyIWGZIMDPWZEDFG-UHFFFAOYSA-N
XLogP-0.56
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-hydroxybenzoic acid
CID 171868523
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
CID 55276793
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
4-hydroxy-3-(1-hydroxypentyl)benzoic acid
CID 10466191
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid?
The IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid (CID 170828381) is 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid is NCC(O)C(O)c1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid?
The InChIKey is IWGZIMDPWZEDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c11-4-8(13)9(14)6-3-5(10(15)16)1-2-7(6)12/h1-3,8-9,12-14H,4,11H2,(H,15,16).
What are the key properties of 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid?
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.56, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid is sourced from PubChem (CID 170828381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).