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

C14H19NO6 — CID 168594143

IUPAC2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1ccc(NCC(O)CO)cc1)C(=O)O
InChIInChI=1S/C14H19NO6/c16-8-12(17)7-15-11-3-1-9(2-4-11)5-10(14(20)21)6-13(18)19/h1-4,10,12,15-17H,5-8H2,(H,18,19)(H,20,21)
InChIKeyXLLILYJTJHGJPU-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.17
Rot. Bonds9

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

2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid (PubChem CID 168594143) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid
PubChem CID168594143
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1ccc(NCC(O)CO)cc1)C(=O)O
InChIInChI=1S/C14H19NO6/c16-8-12(17)7-15-11-3-1-9(2-4-11)5-10(14(20)21)6-13(18)19/h1-4,10,12,15-17H,5-8H2,(H,18,19)(H,20,21)
InChIKeyXLLILYJTJHGJPU-UHFFFAOYSA-N
XLogP0.17
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
CID 168596174
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
2-benzylbutanedioic acid;ethanol
CID 174894815
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-[[4-(2,3-dihydroxypropylamino)phenyl]carbamoylamino]propanoic acid
CID 168594464
benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate
CID 168597249
[4-(2,3-dihydroxypropylamino)phenyl]-(4-hydroxyphenyl)methanone
CID 168596127
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid?
The IUPAC name of 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid (CID 168594143) is 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid?
The canonical SMILES for 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid is O=C(O)CC(Cc1ccc(NCC(O)CO)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid?
The InChIKey is XLLILYJTJHGJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c16-8-12(17)7-15-11-3-1-9(2-4-11)5-10(14(20)21)6-13(18)19/h1-4,10,12,15-17H,5-8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid?
2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid has a molecular weight of 297.31 g/mol, XLogP of 0.17, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid is sourced from PubChem (CID 168594143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).