2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C14H25N5O6S — CID 18262114

About 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 18262114) has the molecular formula C14H25N5O6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 18262114
• Molecular Formula: C14H25N5O6S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.15
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C14H25N5O6S/c1-6(2)11(19-12(23)7(15)5-26)14(25)18-8(3-9(16)20)13(24)17-4-10(21)22/h6-8,11,26H,3-5,15H2,1-2H3,(H2,16,20)(H,17,24)(H,18,25)(H,19,23)(H,21,22)
• InChIKey: LXJWAHLGQPHXRQ-UHFFFAOYSA-N
• XLogP: -3.05
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 18262114) is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O.

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

The InChIKey is LXJWAHLGQPHXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6S/c1-6(2)11(19-12(23)7(15)5-26)14(25)18-8(3-9(16)20)13(24)17-4-10(21)22/h6-8,11,26H,3-5,15H2,1-2H3,(H2,16,20)(H,17,24)(H,18,25)(H,19,23)(H,21,22).

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

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 391.45 g/mol, XLogP of -3.05, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 18262114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).