(2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C12H20N4O6S — CID 25063243

About (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25063243) has the molecular formula C12H20N4O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 25063243
• Molecular Formula: C12H20N4O6S
• Molecular Weight: 348.38 g/mol
• Exact Mass: 348.11
• IUPAC Name: (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(=O)O
• InChI: InChI=1S/C12H20N4O6S/c1-6(17)15-7(12(21)22)2-3-10(19)16-8(5-23)11(20)14-4-9(13)18/h7-8,23H,2-5H2,1H3,(H2,13,18)(H,14,20)(H,15,17)(H,16,19)(H,21,22)/t7-,8-/m0/s1
• InChIKey: PLWQIJQXGABBQX-YUMQZZPRSA-N
• XLogP: -2.63
• TPSA: 167.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.38
LogP ≤ 5	-2.63
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)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 25063243) is (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PLWQIJQXGABBQX-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H20N4O6S/c1-6(17)15-7(12(21)22)2-3-10(19)16-8(5-23)11(20)14-4-9(13)18/h7-8,23H,2-5H2,1H3,(H2,13,18)(H,14,20)(H,15,17)(H,16,19)(H,21,22)/t7-,8-/m0/s1.

What are the key properties of (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 348.38 g/mol, XLogP of -2.63, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25063243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).