2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

C16H28N6O8S2 — CID 54316714

About 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 54316714) has the molecular formula C16H28N6O8S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
• PubChem CID: 54316714
• Molecular Formula: C16H28N6O8S2
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.14
• IUPAC Name: 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSCC(N)C(=O)O)C(=O)O
• InChI: InChI=1S/C16H28N6O8S2/c17-7(1-3-11(19)23)13(25)21-9(2-4-12(20)24)14(26)22-10(16(29)30)6-32-31-5-8(18)15(27)28/h7-10H,1-6,17-18H2,(H2,19,23)(H2,20,24)(H,21,25)(H,22,26)(H,27,28)(H,29,30)/t7-,8?,9-,10-/m0/s1
• InChIKey: SOSOBZZTOQNHGW-HFXXUHSDSA-N
• XLogP: -3.31
• TPSA: 271.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?

The IUPAC name of 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 54316714) is 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?

The canonical SMILES for 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid is NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSCC(N)C(=O)O)C(=O)O.

What is the InChIKey of 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?

The InChIKey is SOSOBZZTOQNHGW-HFXXUHSDSA-N. The full InChI is InChI=1S/C16H28N6O8S2/c17-7(1-3-11(19)23)13(25)21-9(2-4-12(20)24)14(26)22-10(16(29)30)6-32-31-5-8(18)15(27)28/h7-10H,1-6,17-18H2,(H2,19,23)(H2,20,24)(H,21,25)(H,22,26)(H,27,28)(H,29,30)/t7-,8?,9-,10-/m0/s1.

What are the key properties of 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?

2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 496.57 g/mol, XLogP of -3.31, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 54316714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).