3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide

C18H24N2O3 — CID 154979680

IUPAC3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
SMILESC#Cc1cccc(C(=O)N[C@@H](C)CNC(=O)CC(C)(C)CO)c1
InChIInChI=1S/C18H24N2O3/c1-5-14-7-6-8-15(9-14)17(23)20-13(2)11-19-16(22)10-18(3,4)12-21/h1,6-9,13,21H,10-12H2,2-4H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyKBCBGPHMKFJBAQ-ZDUSSCGKSA-N
MW316.40 g/mol
LogP1.31
Rot. Bonds7

About 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide

3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide (PubChem CID 154979680) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
PubChem CID154979680
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
SMILESC#Cc1cccc(C(=O)N[C@@H](C)CNC(=O)CC(C)(C)CO)c1
InChIInChI=1S/C18H24N2O3/c1-5-14-7-6-8-15(9-14)17(23)20-13(2)11-19-16(22)10-18(3,4)12-21/h1,6-9,13,21H,10-12H2,2-4H3,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyKBCBGPHMKFJBAQ-ZDUSSCGKSA-N
XLogP1.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide?
The IUPAC name of 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide (CID 154979680) is 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide.
What is the SMILES notation for 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide?
The canonical SMILES for 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide is C#Cc1cccc(C(=O)N[C@@H](C)CNC(=O)CC(C)(C)CO)c1.
What is the InChIKey of 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide?
The InChIKey is KBCBGPHMKFJBAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-5-14-7-6-8-15(9-14)17(23)20-13(2)11-19-16(22)10-18(3,4)12-21/h1,6-9,13,21H,10-12H2,2-4H3,(H,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide?
3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide has a molecular weight of 316.40 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide is sourced from PubChem (CID 154979680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).