(2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide

C20H32N2O4 — CID 54583494

IUPAC(2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
SMILESCCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)Cc1ccccc1
InChIInChI=1S/C20H32N2O4/c1-3-4-8-12-21-17(24)11-13-22-19(26)18(25)20(2,15-23)14-16-9-6-5-7-10-16/h5-7,9-10,18,23,25H,3-4,8,11-15H2,1-2H3,(H,21,24)(H,22,26)/t18-,20+/m0/s1
InChIKeyZRYZSLPRUIQQNG-AZUAARDMSA-N
MW364.49 g/mol
LogP1.40
Rot. Bonds12

About (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide

(2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide (PubChem CID 54583494) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
PubChem CID54583494
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name(2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
SMILESCCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)Cc1ccccc1
InChIInChI=1S/C20H32N2O4/c1-3-4-8-12-21-17(24)11-13-22-19(26)18(25)20(2,15-23)14-16-9-6-5-7-10-16/h5-7,9-10,18,23,25H,3-4,8,11-15H2,1-2H3,(H,21,24)(H,22,26)/t18-,20+/m0/s1
InChIKeyZRYZSLPRUIQQNG-AZUAARDMSA-N
XLogP1.40
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide?
The IUPAC name of (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide (CID 54583494) is (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide.
What is the SMILES notation for (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide?
The canonical SMILES for (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide is CCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)Cc1ccccc1.
What is the InChIKey of (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide?
The InChIKey is ZRYZSLPRUIQQNG-AZUAARDMSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-3-4-8-12-21-17(24)11-13-22-19(26)18(25)20(2,15-23)14-16-9-6-5-7-10-16/h5-7,9-10,18,23,25H,3-4,8,11-15H2,1-2H3,(H,21,24)(H,22,26)/t18-,20+/m0/s1.
What are the key properties of (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide?
(2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide has a molecular weight of 364.49 g/mol, XLogP of 1.40, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-benzyl-2,4-dihydroxy-3-methyl-N-[3-oxo-3-(pentylamino)propyl]butanamide is sourced from PubChem (CID 54583494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).