(2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid

C27H32N4O8S — CID 158531658

About (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 158531658) has the molecular formula C27H32N4O8S and a molecular weight of 572.64 g/mol. Its IUPAC name is (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 158531658
• Molecular Formula: C27H32N4O8S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.19
• IUPAC Name: (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid
• SMILES: C/C(N)=N\C(=O)CCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2C(C)OCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C27H32N4O8S/c1-17-25(31(16-39-17)40(37,38)22-6-4-3-5-7-22)26(34)30-23(27(35)36)15-20-10-8-19(9-11-20)14-21(32)12-13-24(33)29-18(2)28/h3-11,17,23,25H,12-16H2,1-2H3,(H,30,34)(H,35,36)(H2,28,29,33)/t17?,23-,25-/m0/s1
• InChIKey: DGEKLDGGIYIZLW-FVLVVDFOSA-N
• XLogP: 1.03
• TPSA: 185.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid (CID 158531658) is (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid is C/C(N)=N\C(=O)CCC(=O)Cc1ccc(C[C@H](NC(=O)[C@@H]2C(C)OCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is DGEKLDGGIYIZLW-FVLVVDFOSA-N. The full InChI is InChI=1S/C27H32N4O8S/c1-17-25(31(16-39-17)40(37,38)22-6-4-3-5-7-22)26(34)30-23(27(35)36)15-20-10-8-19(9-11-20)14-21(32)12-13-24(33)29-18(2)28/h3-11,17,23,25H,12-16H2,1-2H3,(H,30,34)(H,35,36)(H2,28,29,33)/t17?,23-,25-/m0/s1.

What are the key properties of (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 572.64 g/mol, XLogP of 1.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-(1-aminoethylideneamino)-2,5-dioxopentyl]phenyl]-2-[[(4S)-3-(benzenesulfonyl)-5-methyl-1,3-oxazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 158531658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).