4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C20H37N3O5S — CID 140836082

About 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 140836082) has the molecular formula C20H37N3O5S and a molecular weight of 431.60 g/mol. Its IUPAC name is 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 140836082
• Molecular Formula: C20H37N3O5S
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.25
• IUPAC Name: 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)CSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CC(C)(C)C
• InChI: InChI=1S/C20H37N3O5S/c1-19(2,3)11-16(25)21-9-10-22-18(28)14(12-29-13-20(4,5)6)23-15(24)7-8-17(26)27/h14H,7-13H2,1-6H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/t14-/m0/s1
• InChIKey: UQBPILDCYRLPLJ-AWEZNQCLSA-N
• XLogP: 1.78
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.60
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 140836082) is 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)(C)CSC[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CC(C)(C)C.

What is the InChIKey of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UQBPILDCYRLPLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H37N3O5S/c1-19(2,3)11-16(25)21-9-10-22-18(28)14(12-29-13-20(4,5)6)23-15(24)7-8-17(26)27/h14H,7-13H2,1-6H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/t14-/m0/s1.

What are the key properties of 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 431.60 g/mol, XLogP of 1.78, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 140836082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).