(2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide

C20H30N4O6S — CID 139374119

About (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide

(2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide (PubChem CID 139374119) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide
• PubChem CID: 139374119
• Molecular Formula: C20H30N4O6S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.19
• IUPAC Name: (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide
• SMILES: C[C@@H](O)[C@@H](C(N)=O)N(C)CC1CCC2(CN(OCc3ccccc3)C2=O)N1S(C)(=O)=O
• InChI: InChI=1S/C20H30N4O6S/c1-14(25)17(18(21)26)22(2)11-16-9-10-20(24(16)31(3,28)29)13-23(19(20)27)30-12-15-7-5-4-6-8-15/h4-8,14,16-17,25H,9-13H2,1-3H3,(H2,21,26)/t14-,16?,17+,20?/m1/s1
• InChIKey: MDAKQBNHCAEHQA-IKNQFMJRSA-N
• XLogP: -0.71
• TPSA: 133.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide?

The IUPAC name of (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide (CID 139374119) is (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide is C[C@@H](O)[C@@H](C(N)=O)N(C)CC1CCC2(CN(OCc3ccccc3)C2=O)N1S(C)(=O)=O.

What is the InChIKey of (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide?

The InChIKey is MDAKQBNHCAEHQA-IKNQFMJRSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-14(25)17(18(21)26)22(2)11-16-9-10-20(24(16)31(3,28)29)13-23(19(20)27)30-12-15-7-5-4-6-8-15/h4-8,14,16-17,25H,9-13H2,1-3H3,(H2,21,26)/t14-,16?,17+,20?/m1/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide?

(2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide has a molecular weight of 454.55 g/mol, XLogP of -0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[methyl-[(5-methylsulfonyl-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octan-6-yl)methyl]amino]butanamide is sourced from PubChem (CID 139374119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).