(2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C17H26N2O4 — CID 25169938

IUPAC(2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCc1ccccc1
InChIInChI=1S/C17H26N2O4/c1-17(2,12-20)15(22)16(23)18-10-6-9-14(21)19-11-13-7-4-3-5-8-13/h3-5,7-8,15,20,22H,6,9-12H2,1-2H3,(H,18,23)(H,19,21)/t15-/m0/s1
InChIKeyHXQBGJJWXUPSKD-HNNXBMFYSA-N
MW322.40 g/mol
LogP0.58
Rot. Bonds9

About (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide

(2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 25169938) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID25169938
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name(2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCc1ccccc1
InChIInChI=1S/C17H26N2O4/c1-17(2,12-20)15(22)16(23)18-10-6-9-14(21)19-11-13-7-4-3-5-8-13/h3-5,7-8,15,20,22H,6,9-12H2,1-2H3,(H,18,23)(H,19,21)/t15-/m0/s1
InChIKeyHXQBGJJWXUPSKD-HNNXBMFYSA-N
XLogP0.58
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.58
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)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 25169938) is (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is HXQBGJJWXUPSKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,12-20)15(22)16(23)18-10-6-9-14(21)19-11-13-7-4-3-5-8-13/h3-5,7-8,15,20,22H,6,9-12H2,1-2H3,(H,18,23)(H,19,21)/t15-/m0/s1.
What are the key properties of (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
(2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 322.40 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(benzylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 25169938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).