(2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid

C16H24N2O5 — CID 155969470

About (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid

(2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid (PubChem CID 155969470) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid
• PubChem CID: 155969470
• Molecular Formula: C16H24N2O5
• Molecular Weight: 324.38 g/mol
• Exact Mass: 324.17
• IUPAC Name: (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)NC1C2CCOC2C12CCCC2)C(=O)O
• InChI: InChI=1S/C16H24N2O5/c1-9(19)17-11(15(21)22)8-12(20)18-13-10-4-7-23-14(10)16(13)5-2-3-6-16/h10-11,13-14H,2-8H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,13?,14?/m0/s1
• InChIKey: JMSVXIFJILGUMP-OIOVUNLQSA-N
• XLogP: 0.43
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.38
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid?

The IUPAC name of (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid (CID 155969470) is (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid.

What is the SMILES notation for (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid?

The canonical SMILES for (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid is CC(=O)N[C@@H](CC(=O)NC1C2CCOC2C12CCCC2)C(=O)O.

What is the InChIKey of (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid?

The InChIKey is JMSVXIFJILGUMP-OIOVUNLQSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-9(19)17-11(15(21)22)8-12(20)18-13-10-4-7-23-14(10)16(13)5-2-3-6-16/h10-11,13-14H,2-8H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,13?,14?/m0/s1.

What are the key properties of (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid?

(2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid has a molecular weight of 324.38 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-4-oxo-4-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)butanoic acid is sourced from PubChem (CID 155969470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).