2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

C17H29N5O8S2 — CID 18311124

About 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 18311124) has the molecular formula C17H29N5O8S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 18311124
• Molecular Formula: C17H29N5O8S2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H29N5O8S2/c1-32-5-4-8(18)14(26)21-10(6-12(19)23)15(27)22-11(7-31)16(28)20-9(17(29)30)2-3-13(24)25/h8-11,31H,2-7,18H2,1H3,(H2,19,23)(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)
• InChIKey: PJTNXBUYTQLBJE-UHFFFAOYSA-N
• XLogP: -2.72
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 18311124) is 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The InChIKey is PJTNXBUYTQLBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8S2/c1-32-5-4-8(18)14(26)21-10(6-12(19)23)15(27)22-11(7-31)16(28)20-9(17(29)30)2-3-13(24)25/h8-11,31H,2-7,18H2,1H3,(H2,19,23)(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30).

What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 495.58 g/mol, XLogP of -2.72, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18311124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).