N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol

C20H41N5O7S2 — CID 177034069

About N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol

N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol (PubChem CID 177034069) has the molecular formula C20H41N5O7S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol.

Molecular Properties

• Compound Name: N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol
• PubChem CID: 177034069
• Molecular Formula: C20H41N5O7S2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol
• SMILES: CC(C)C(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC=O.CCNC(=O)CNC.CS.CS
• InChI: InChI=1S/C13H21N3O6.C5H12N2O.2CH4S/c1-8(2)10(18)5-15-13(22)9(3-4-12(20)21)16-11(19)6-14-7-17;1-3-7-5(8)4-6-2;2*1-2/h7-9H,3-6H2,1-2H3,(H,14,17)(H,15,22)(H,16,19)(H,20,21);6H,3-4H2,1-2H3,(H,7,8);2*2H,1H3
• InChIKey: GZZALTHCTPQYNV-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 182.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol?

The IUPAC name of N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol (CID 177034069) is N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol.

What is the SMILES notation for N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol?

The canonical SMILES for N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol is CC(C)C(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC=O.CCNC(=O)CNC.CS.CS.

What is the InChIKey of N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol?

The InChIKey is GZZALTHCTPQYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O6.C5H12N2O.2CH4S/c1-8(2)10(18)5-15-13(22)9(3-4-12(20)21)16-11(19)6-14-7-17;1-3-7-5(8)4-6-2;2*1-2/h7-9H,3-6H2,1-2H3,(H,14,17)(H,15,22)(H,16,19)(H,20,21);6H,3-4H2,1-2H3,(H,7,8);2*2H,1H3.

What are the key properties of N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol?

N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol has a molecular weight of 527.71 g/mol, XLogP of -1.14, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol is sourced from PubChem (CID 177034069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).