3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate

C20H37N3O6S — CID 141168916

About 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate

3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 141168916) has the molecular formula C20H37N3O6S and a molecular weight of 447.60 g/mol. Its IUPAC name is 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 141168916
• Molecular Formula: C20H37N3O6S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.24
• IUPAC Name: 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(C)CCOC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(=O)OCCC(C)C
• InChI: InChI=1S/C20H37N3O6S/c1-13(2)7-9-28-18(25)11-22-19(26)16(12-30)23-17(24)6-5-15(21)20(27)29-10-8-14(3)4/h13-16,30H,5-12,21H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: IAPUMTZZWDBTOY-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 136.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate (CID 141168916) is 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate is CC(C)CCOC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(=O)OCCC(C)C.

What is the InChIKey of 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is IAPUMTZZWDBTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O6S/c1-13(2)7-9-28-18(25)11-22-19(26)16(12-30)23-17(24)6-5-15(21)20(27)29-10-8-14(3)4/h13-16,30H,5-12,21H2,1-4H3,(H,22,26)(H,23,24).

What are the key properties of 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate?

3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 447.60 g/mol, XLogP of 0.80, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl 2-amino-5-[[1-[[2-(3-methylbutoxy)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 141168916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).