5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

C18H31N5O8S — CID 22654277

About 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid

5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid (PubChem CID 22654277) has the molecular formula C18H31N5O8S and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 22654277
• Molecular Formula: C18H31N5O8S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.19
• IUPAC Name: 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H31N5O8S/c1-8(2)5-11(17(29)23-12(7-32)18(30)31)22-16(28)10(3-4-14(25)26)21-15(27)9(19)6-13(20)24/h8-12,32H,3-7,19H2,1-2H3,(H2,20,24)(H,21,27)(H,22,28)(H,23,29)(H,25,26)(H,30,31)
• InChIKey: CYBCBUNEIDDZNM-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	-2.43
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 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid (CID 22654277) is 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

The InChIKey is CYBCBUNEIDDZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8S/c1-8(2)5-11(17(29)23-12(7-32)18(30)31)22-16(28)10(3-4-14(25)26)21-15(27)9(19)6-13(20)24/h8-12,32H,3-7,19H2,1-2H3,(H2,20,24)(H,21,27)(H,22,28)(H,23,29)(H,25,26)(H,30,31).

What are the key properties of 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid?

5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid has a molecular weight of 477.54 g/mol, XLogP of -2.43, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22654277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).