4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid

C12H15NO5 — CID 171878164

IUPAC4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
SMILESNCC(=O)c1ccc(C(O)C(O)CC(=O)O)cc1
InChIInChI=1S/C12H15NO5/c13-6-10(15)7-1-3-8(4-2-7)12(18)9(14)5-11(16)17/h1-4,9,12,14,18H,5-6,13H2,(H,16,17)
InChIKeySEEBVYCZYXMXIR-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.30
Rot. Bonds6

About 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid

4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid (PubChem CID 171878164) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
PubChem CID171878164
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
SMILESNCC(=O)c1ccc(C(O)C(O)CC(=O)O)cc1
InChIInChI=1S/C12H15NO5/c13-6-10(15)7-1-3-8(4-2-7)12(18)9(14)5-11(16)17/h1-4,9,12,14,18H,5-6,13H2,(H,16,17)
InChIKeySEEBVYCZYXMXIR-UHFFFAOYSA-N
XLogP-0.30
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455
4-[4-(cyclopropanecarbonyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878414
3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid
CID 171877416
3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid
CID 171877617
4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
CID 170818789
4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
CID 171869115
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
CID 171878043
4-(4-amino-3-bromophenyl)-3,4-dihydroxybutanoic acid
CID 171878770

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid (CID 171878164) is 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid is NCC(=O)c1ccc(C(O)C(O)CC(=O)O)cc1.
What is the InChIKey of 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid?
The InChIKey is SEEBVYCZYXMXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c13-6-10(15)7-1-3-8(4-2-7)12(18)9(14)5-11(16)17/h1-4,9,12,14,18H,5-6,13H2,(H,16,17).
What are the key properties of 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid?
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid has a molecular weight of 253.25 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).