N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide

C19H30N2O3 — CID 74223566

IUPACN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide
SMILESCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O
InChIInChI=1S/C19H30N2O3/c1-3-4-5-6-7-11-14-20-19(24)17(15(2)22)21-18(23)16-12-9-8-10-13-16/h8-10,12-13,15,17,22H,3-7,11,14H2,1-2H3,(H,20,24)(H,21,23)/t15-,17+/m1/s1
InChIKeyRQGCGVAMJIVUEZ-WBVHZDCISA-N
MW334.46 g/mol
LogP2.64
Rot. Bonds11

About N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide

N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 74223566) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide
PubChem CID74223566
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide
SMILESCCCCCCCCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O
InChIInChI=1S/C19H30N2O3/c1-3-4-5-6-7-11-14-20-19(24)17(15(2)22)21-18(23)16-12-9-8-10-13-16/h8-10,12-13,15,17,22H,3-7,11,14H2,1-2H3,(H,20,24)(H,21,23)/t15-,17+/m1/s1
InChIKeyRQGCGVAMJIVUEZ-WBVHZDCISA-N
XLogP2.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide (CID 74223566) is N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide is CCCCCCCCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is RQGCGVAMJIVUEZ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H30N2O3/c1-3-4-5-6-7-11-14-20-19(24)17(15(2)22)21-18(23)16-12-9-8-10-13-16/h8-10,12-13,15,17,22H,3-7,11,14H2,1-2H3,(H,20,24)(H,21,23)/t15-,17+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 334.46 g/mol, XLogP of 2.64, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 74223566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).