2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid

C11H15NO4 — CID 82095820

IUPAC2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCC(O)CO)cc1
InChIInChI=1S/C11H15NO4/c13-7-10(14)6-12-9-3-1-8(2-4-9)5-11(15)16/h1-4,10,12-14H,5-7H2,(H,15,16)
InChIKeyDJJWDQZUJCHXCM-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.08
Rot. Bonds6

About 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid

2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid (PubChem CID 82095820) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
PubChem CID82095820
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCC(O)CO)cc1
InChIInChI=1S/C11H15NO4/c13-7-10(14)6-12-9-3-1-8(2-4-9)5-11(15)16/h1-4,10,12-14H,5-7H2,(H,15,16)
InChIKeyDJJWDQZUJCHXCM-UHFFFAOYSA-N
XLogP0.08
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid
CID 168594143
2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
CID 168596174
3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid
CID 168594464
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate
CID 168597249
[4-(2,3-dihydroxypropylamino)phenyl]-(4-hydroxyphenyl)methanone
CID 168596127
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183
N-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylfuran-2-carboxamide
CID 168597625
[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
CID 168597172
2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid
CID 168595696

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid (CID 82095820) is 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid is O=C(O)Cc1ccc(NCC(O)CO)cc1.
What is the InChIKey of 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid?
The InChIKey is DJJWDQZUJCHXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c13-7-10(14)6-12-9-3-1-8(2-4-9)5-11(15)16/h1-4,10,12-14H,5-7H2,(H,15,16).
What are the key properties of 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid?
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid has a molecular weight of 225.24 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid is sourced from PubChem (CID 82095820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).