5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C17H31N5O7S — CID 18260677

About 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18260677) has the molecular formula C17H31N5O7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18260677
• Molecular Formula: C17H31N5O7S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.19
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C17H31N5O7S/c1-8(2)5-11(15(26)20-10(17(28)29)3-4-13(19)24)21-16(27)12(6-23)22-14(25)9(18)7-30/h8-12,23,30H,3-7,18H2,1-2H3,(H2,19,24)(H,20,26)(H,21,27)(H,22,25)(H,28,29)
• InChIKey: YGMTXYAQFSJIHY-UHFFFAOYSA-N
• XLogP: -2.91
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	-2.91
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-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18260677) is 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CO)NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YGMTXYAQFSJIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7S/c1-8(2)5-11(15(26)20-10(17(28)29)3-4-13(19)24)21-16(27)12(6-23)22-14(25)9(18)7-30/h8-12,23,30H,3-7,18H2,1-2H3,(H2,19,24)(H,20,26)(H,21,27)(H,22,25)(H,28,29).

What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 449.53 g/mol, XLogP of -2.91, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18260677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).