methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride

C22H37Cl2N3O10S3 — CID 161225910

About methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride

methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride (PubChem CID 161225910) has the molecular formula C22H37Cl2N3O10S3 and a molecular weight of 670.66 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride
• PubChem CID: 161225910
• Molecular Formula: C22H37Cl2N3O10S3
• Molecular Weight: 670.66 g/mol
• Exact Mass: 669.10
• IUPAC Name: methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride
• SMILES: COC(=O)[C@@H](N)CCSC.COC(=O)[C@H](CCSC)NC(=O)C(=O)N[C@@H](CCSC)C(=O)OC.O=C(Cl)C(=O)Cl
• InChI: InChI=1S/C14H24N2O6S2.C6H13NO2S.C2Cl2O2/c1-21-13(19)9(5-7-23-3)15-11(17)12(18)16-10(6-8-24-4)14(20)22-2;1-9-6(8)5(7)3-4-10-2;3-1(5)2(4)6/h9-10H,5-8H2,1-4H3,(H,15,17)(H,16,18);5H,3-4,7H2,1-2H3;/t9-,10-;5-;/m00./s1
• InChIKey: UYCSMRQPEPZWAK-DTJKDVQJSA-N
• XLogP: 0.57
• TPSA: 197.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.66
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride?

The IUPAC name of methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride (CID 161225910) is methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride.

What is the SMILES notation for methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride?

The canonical SMILES for methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride is COC(=O)[C@@H](N)CCSC.COC(=O)[C@H](CCSC)NC(=O)C(=O)N[C@@H](CCSC)C(=O)OC.O=C(Cl)C(=O)Cl.

What is the InChIKey of methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride?

The InChIKey is UYCSMRQPEPZWAK-DTJKDVQJSA-N. The full InChI is InChI=1S/C14H24N2O6S2.C6H13NO2S.C2Cl2O2/c1-21-13(19)9(5-7-23-3)15-11(17)12(18)16-10(6-8-24-4)14(20)22-2;1-9-6(8)5(7)3-4-10-2;3-1(5)2(4)6/h9-10H,5-8H2,1-4H3,(H,15,17)(H,16,18);5H,3-4,7H2,1-2H3;/t9-,10-;5-;/m00./s1.

What are the key properties of methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride?

methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride has a molecular weight of 670.66 g/mol, XLogP of 0.57, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride is sourced from PubChem (CID 161225910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).