(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid

C13H17NO6 — CID 54086744

IUPAC(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)c1ccccc1OCC(O)CO
InChIInChI=1S/C13H17NO6/c14-10(5-12(17)18)13(19)9-3-1-2-4-11(9)20-7-8(16)6-15/h1-4,8,10,15-16H,5-7,14H2,(H,17,18)/t8?,10-/m0/s1
InChIKeyMRAGZRNGCSQBHU-HTLJXXAVSA-N
MW283.28 g/mol
LogP-0.60
Rot. Bonds8

About (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid

(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid (PubChem CID 54086744) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid
PubChem CID54086744
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)c1ccccc1OCC(O)CO
InChIInChI=1S/C13H17NO6/c14-10(5-12(17)18)13(19)9-3-1-2-4-11(9)20-7-8(16)6-15/h1-4,8,10,15-16H,5-7,14H2,(H,17,18)/t8?,10-/m0/s1
InChIKeyMRAGZRNGCSQBHU-HTLJXXAVSA-N
XLogP-0.60
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
3-hydroxy-4-(2-hydroxyphenoxy)butanoic acid
CID 105465740
(3S)-3-amino-4-(2,3-dihydroxypropoxy)-4-oxobutanoic acid
CID 54121468
3-[2-[2-[2-(2,3-dihydroxypropoxy)phenoxy]ethoxy]phenoxy]propane-1,2-diol
CID 24843324
2-amino-3-(2-carbamoylphenoxy)propanoic acid
CID 65441784
2-(2,3-dihydroxypropoxy)-5-fluorobenzoic acid
CID 82843214
3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol
CID 82849492
3-[2-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]propane-1,2-diol
CID 70549561
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
CID 21162592
bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate
CID 142703345
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
CID 125468371

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid (CID 54086744) is (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)c1ccccc1OCC(O)CO.
What is the InChIKey of (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid?
The InChIKey is MRAGZRNGCSQBHU-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H17NO6/c14-10(5-12(17)18)13(19)9-3-1-2-4-11(9)20-7-8(16)6-15/h1-4,8,10,15-16H,5-7,14H2,(H,17,18)/t8?,10-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid?
(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 54086744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).