4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid

C16H27N5O8S — CID 22653659

About 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid

4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid (PubChem CID 22653659) has the molecular formula C16H27N5O8S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 22653659
• Molecular Formula: C16H27N5O8S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.16
• IUPAC Name: 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C16H27N5O8S/c1-6(2)12(15(27)20-9(5-30)16(28)29)21-14(26)8(4-11(23)24)19-13(25)7(17)3-10(18)22/h6-9,12,30H,3-5,17H2,1-2H3,(H2,18,22)(H,19,25)(H,20,27)(H,21,26)(H,23,24)(H,28,29)
• InChIKey: PXRRJTDDKIRJLX-UHFFFAOYSA-N
• XLogP: -3.21
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	8
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 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid (CID 22653659) is 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?

The InChIKey is PXRRJTDDKIRJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O8S/c1-6(2)12(15(27)20-9(5-30)16(28)29)21-14(26)8(4-11(23)24)19-13(25)7(17)3-10(18)22/h6-9,12,30H,3-5,17H2,1-2H3,(H2,18,22)(H,19,25)(H,20,27)(H,21,26)(H,23,24)(H,28,29).

What are the key properties of 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?

4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid has a molecular weight of 449.49 g/mol, XLogP of -3.21, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22653659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).