(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid

C11H19N3O7S2 — CID 14253338

About (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 14253338) has the molecular formula C11H19N3O7S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 14253338
• Molecular Formula: C11H19N3O7S2
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.07
• IUPAC Name: (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H19N3O7S2/c12-5(9(16)17)1-2-8(15)14-7(11(20)21)4-23-22-3-6(13)10(18)19/h5-7H,1-4,12-13H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7-/m0/s1
• InChIKey: BURBYWNSQNXLSI-ACZMJKKPSA-N
• XLogP: -1.46
• TPSA: 193.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 14253338) is (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

The InChIKey is BURBYWNSQNXLSI-ACZMJKKPSA-N. The full InChI is InChI=1S/C11H19N3O7S2/c12-5(9(16)17)1-2-8(15)14-7(11(20)21)4-23-22-3-6(13)10(18)19/h5-7H,1-4,12-13H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 369.42 g/mol, XLogP of -1.46, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 14253338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).