(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide

C16H21N3O2 — CID 61178533

IUPAC(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C16H21N3O2/c1-3-9(2)14(17)15(20)18-11-6-7-13-12(8-11)19-16(21-13)10-4-5-10/h6-10,14H,3-5,17H2,1-2H3,(H,18,20)/t9-,14-/m0/s1
InChIKeyCEYJXCABPJGZPI-XPTSAGLGSA-N
MW287.36 g/mol
LogP3.02
Rot. Bonds5

About (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide

(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide (PubChem CID 61178533) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
PubChem CID61178533
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C16H21N3O2/c1-3-9(2)14(17)15(20)18-11-6-7-13-12(8-11)19-16(21-13)10-4-5-10/h6-10,14H,3-5,17H2,1-2H3,(H,18,20)/t9-,14-/m0/s1
InChIKeyCEYJXCABPJGZPI-XPTSAGLGSA-N
XLogP3.02
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide (CID 61178533) is (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1ccc2oc(C3CC3)nc2c1.
What is the InChIKey of (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide?
The InChIKey is CEYJXCABPJGZPI-XPTSAGLGSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-9(2)14(17)15(20)18-11-6-7-13-12(8-11)19-16(21-13)10-4-5-10/h6-10,14H,3-5,17H2,1-2H3,(H,18,20)/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide has a molecular weight of 287.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide is sourced from PubChem (CID 61178533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).