(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid

C14H20N2O5 — CID 7025341

IUPAC(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-21-7-3-6-15-12(14(19)20)9-13(18)16-10-4-2-5-11(17)8-10/h2,4-5,8,12,15,17H,3,6-7,9H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyGDXSRDCMLVSJEC-LBPRGKRZSA-N
MW296.32 g/mol
LogP0.80
Rot. Bonds9

About (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid

(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid (PubChem CID 7025341) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
PubChem CID7025341
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-21-7-3-6-15-12(14(19)20)9-13(18)16-10-4-2-5-11(17)8-10/h2,4-5,8,12,15,17H,3,6-7,9H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyGDXSRDCMLVSJEC-LBPRGKRZSA-N
XLogP0.80
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
(2R)-2-(3-methoxypropylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7422315
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591201
(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7422087
2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 18581017
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid
CID 27325397
(2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 2140663
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid (CID 7025341) is (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid is COCCCN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O.
What is the InChIKey of (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The InChIKey is GDXSRDCMLVSJEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-21-7-3-6-15-12(14(19)20)9-13(18)16-10-4-2-5-11(17)8-10/h2,4-5,8,12,15,17H,3,6-7,9H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7025341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).