(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

C19H26N4O6S — CID 54085387

About (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 54085387) has the molecular formula C19H26N4O6S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 54085387
• Molecular Formula: C19H26N4O6S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.16
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H26N4O6S/c1-10(2)15(18(27)21-12(19(28)29)8-14(20)24)23-17(26)13(9-30)22-16(25)11-6-4-3-5-7-11/h3-7,10,12-13,15,30H,8-9H2,1-2H3,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)/t12-,13-,15-/m0/s1
• InChIKey: MQBWTHYOBDHQLW-YDHLFZDLSA-N
• XLogP: -0.70
• TPSA: 167.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 54085387) is (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is MQBWTHYOBDHQLW-YDHLFZDLSA-N. The full InChI is InChI=1S/C19H26N4O6S/c1-10(2)15(18(27)21-12(19(28)29)8-14(20)24)23-17(26)13(9-30)22-16(25)11-6-4-3-5-7-11/h3-7,10,12-13,15,30H,8-9H2,1-2H3,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)(H,28,29)/t12-,13-,15-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 438.51 g/mol, XLogP of -0.70, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54085387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).