(2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid

C12H22N4O6S2 — CID 88519440

About (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid

(2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid (PubChem CID 88519440) has the molecular formula C12H22N4O6S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid
• PubChem CID: 88519440
• Molecular Formula: C12H22N4O6S2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.10
• IUPAC Name: (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)[C@](N)(CSSC[C@](N)(C(=O)O)C(=O)[C@H](C)N)C(=O)O
• InChI: InChI=1S/C12H22N4O6S2/c1-5(13)7(17)11(15,9(19)20)3-23-24-4-12(16,10(21)22)8(18)6(2)14/h5-6H,3-4,13-16H2,1-2H3,(H,19,20)(H,21,22)/t5-,6-,11+,12+/m0/s1
• InChIKey: ZXDCFJCROFATDG-KUGABMNMSA-N
• XLogP: -2.24
• TPSA: 212.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid?

The IUPAC name of (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid (CID 88519440) is (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid.

What is the SMILES notation for (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid?

The canonical SMILES for (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid is C[C@H](N)C(=O)[C@](N)(CSSC[C@](N)(C(=O)O)C(=O)[C@H](C)N)C(=O)O.

What is the InChIKey of (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid?

The InChIKey is ZXDCFJCROFATDG-KUGABMNMSA-N. The full InChI is InChI=1S/C12H22N4O6S2/c1-5(13)7(17)11(15,9(19)20)3-23-24-4-12(16,10(21)22)8(18)6(2)14/h5-6H,3-4,13-16H2,1-2H3,(H,19,20)(H,21,22)/t5-,6-,11+,12+/m0/s1.

What are the key properties of (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid?

(2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid has a molecular weight of 382.46 g/mol, XLogP of -2.24, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid is sourced from PubChem (CID 88519440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).