2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

C19H33N5O8S — CID 18478852

About 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18478852) has the molecular formula C19H33N5O8S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18478852
• Molecular Formula: C19H33N5O8S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.20
• IUPAC Name: 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C19H33N5O8S/c1-9(2)7-12(19(31)32)23-18(30)13(8-33)24-17(29)11(4-6-15(26)27)22-16(28)10(20)3-5-14(21)25/h9-13,33H,3-8,20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
• InChIKey: PJBGZKLVVHMXGF-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	-2.04
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 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (CID 18478852) is 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is PJBGZKLVVHMXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O8S/c1-9(2)7-12(19(31)32)23-18(30)13(8-33)24-17(29)11(4-6-15(26)27)22-16(28)10(20)3-5-14(21)25/h9-13,33H,3-8,20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32).

What are the key properties of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 491.57 g/mol, XLogP of -2.04, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18478852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).