(2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide

C16H21N3O3 — CID 125174241

IUPAC(2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide
SMILESCCC[C@H](NC(C)=O)C(=O)NCCc1nc2ccccc2o1
InChIInChI=1S/C16H21N3O3/c1-3-6-13(18-11(2)20)16(21)17-10-9-15-19-12-7-4-5-8-14(12)22-15/h4-5,7-8,13H,3,6,9-10H2,1-2H3,(H,17,21)(H,18,20)/t13-/m0/s1
InChIKeyDCWKQZLOUPRZSZ-ZDUSSCGKSA-N
MW303.36 g/mol
LogP1.79
Rot. Bonds7

About (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide

(2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide (PubChem CID 125174241) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide
PubChem CID125174241
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide
SMILESCCC[C@H](NC(C)=O)C(=O)NCCc1nc2ccccc2o1
InChIInChI=1S/C16H21N3O3/c1-3-6-13(18-11(2)20)16(21)17-10-9-15-19-12-7-4-5-8-14(12)22-15/h4-5,7-8,13H,3,6,9-10H2,1-2H3,(H,17,21)(H,18,20)/t13-/m0/s1
InChIKeyDCWKQZLOUPRZSZ-ZDUSSCGKSA-N
XLogP1.79
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide (CID 125174241) is (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide is CCC[C@H](NC(C)=O)C(=O)NCCc1nc2ccccc2o1.
What is the InChIKey of (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide?
The InChIKey is DCWKQZLOUPRZSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-6-13(18-11(2)20)16(21)17-10-9-15-19-12-7-4-5-8-14(12)22-15/h4-5,7-8,13H,3,6,9-10H2,1-2H3,(H,17,21)(H,18,20)/t13-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide?
(2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide has a molecular weight of 303.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide is sourced from PubChem (CID 125174241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).