3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide

C20H25N3O5 — CID 11269207

IUPAC3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)N[C@H](C(=O)N(NCCO)c1ccccc1)[C@@H](C)O
InChIInChI=1S/C20H25N3O5/c1-13-16(9-6-10-17(13)26)19(27)22-18(14(2)25)20(28)23(21-11-12-24)15-7-4-3-5-8-15/h3-10,14,18,21,24-26H,11-12H2,1-2H3,(H,22,27)/t14-,18+/m1/s1
InChIKeyFJCNUKMVPYTEOK-KDOFPFPSSA-N
MW387.44 g/mol
LogP0.71
Rot. Bonds8

About 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide

3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 11269207) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID11269207
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)N[C@H](C(=O)N(NCCO)c1ccccc1)[C@@H](C)O
InChIInChI=1S/C20H25N3O5/c1-13-16(9-6-10-17(13)26)19(27)22-18(14(2)25)20(28)23(21-11-12-24)15-7-4-3-5-8-15/h3-10,14,18,21,24-26H,11-12H2,1-2H3,(H,22,27)/t14-,18+/m1/s1
InChIKeyFJCNUKMVPYTEOK-KDOFPFPSSA-N
XLogP0.71
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide (CID 11269207) is 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide is Cc1c(O)cccc1C(=O)N[C@H](C(=O)N(NCCO)c1ccccc1)[C@@H](C)O.
What is the InChIKey of 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is FJCNUKMVPYTEOK-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13-16(9-6-10-17(13)26)19(27)22-18(14(2)25)20(28)23(21-11-12-24)15-7-4-3-5-8-15/h3-10,14,18,21,24-26H,11-12H2,1-2H3,(H,22,27)/t14-,18+/m1/s1.
What are the key properties of 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide?
3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 387.44 g/mol, XLogP of 0.71, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(N-(2-hydroxyethylamino)anilino)-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 11269207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).