(2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H23N3O4 — CID 8945483

About (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8945483) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 8945483
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CNC(=O)[C@H]1CN(C(=O)C[C@H](NC(C)=O)c2ccccc2)c2ccccc2O1
• InChI: InChI=1S/C21H23N3O4/c1-14(25)23-16(15-8-4-3-5-9-15)12-20(26)24-13-19(21(27)22-2)28-18-11-7-6-10-17(18)24/h3-11,16,19H,12-13H2,1-2H3,(H,22,27)(H,23,25)/t16-,19+/m0/s1
• InChIKey: DDZPVCGWGLJKER-QFBILLFUSA-N
• XLogP: 1.79
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8945483) is (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)C[C@H](NC(C)=O)c2ccccc2)c2ccccc2O1.

What is the InChIKey of (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is DDZPVCGWGLJKER-QFBILLFUSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(25)23-16(15-8-4-3-5-9-15)12-20(26)24-13-19(21(27)22-2)28-18-11-7-6-10-17(18)24/h3-11,16,19H,12-13H2,1-2H3,(H,22,27)(H,23,25)/t16-,19+/m0/s1.

What are the key properties of (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8945483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).