3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C15H26N4O7S — CID 18311439

About 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18311439) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18311439
• Molecular Formula: C15H26N4O7S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.15
• IUPAC Name: 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C15H26N4O7S/c1-7(12(22)18-8(2)15(25)26)17-14(24)10(6-11(20)21)19-13(23)9(16)4-5-27-3/h7-10H,4-6,16H2,1-3H3,(H,17,24)(H,18,22)(H,19,23)(H,20,21)(H,25,26)
• InChIKey: FBHVFDLXSFJQDH-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 187.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18311439) is 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CSCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)O.

What is the InChIKey of 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is FBHVFDLXSFJQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-7(12(22)18-8(2)15(25)26)17-14(24)10(6-11(20)21)19-13(23)9(16)4-5-27-3/h7-10H,4-6,16H2,1-3H3,(H,17,24)(H,18,22)(H,19,23)(H,20,21)(H,25,26).

What are the key properties of 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 406.46 g/mol, XLogP of -1.88, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18311439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).