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

C14H20N2O5 — CID 168596174

IUPAC2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NCC(O)CO)cc1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-9(18)16-13(14(20)21)6-10-2-4-11(5-3-10)15-7-12(19)8-17/h2-5,12-13,15,17,19H,6-8H2,1H3,(H,16,18)(H,20,21)
InChIKeyDXYYFUBWQBPGBH-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.42
Rot. Bonds8

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

2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid (PubChem CID 168596174) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
PubChem CID168596174
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(NCC(O)CO)cc1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-9(18)16-13(14(20)21)6-10-2-4-11(5-3-10)15-7-12(19)8-17/h2-5,12-13,15,17,19H,6-8H2,1H3,(H,16,18)(H,20,21)
InChIKeyDXYYFUBWQBPGBH-UHFFFAOYSA-N
XLogP-0.42
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]butanedioic acid
CID 168594143
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
2-acetamido-3-[4-(1,2,2-tricyanoethenylamino)phenyl]propanoic acid
CID 168608495
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid
CID 64583264
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
CID 70098725
2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid
CID 67949353
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid (CID 168596174) is 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid is CC(=O)NC(Cc1ccc(NCC(O)CO)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid?
The InChIKey is DXYYFUBWQBPGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(18)16-13(14(20)21)6-10-2-4-11(5-3-10)15-7-12(19)8-17/h2-5,12-13,15,17,19H,6-8H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid?
2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid has a molecular weight of 296.32 g/mol, XLogP of -0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid is sourced from PubChem (CID 168596174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).