(2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid

C10H18N4O6S2 — CID 90189413

About (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid

(2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid (PubChem CID 90189413) has the molecular formula C10H18N4O6S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid
• PubChem CID: 90189413
• Molecular Formula: C10H18N4O6S2
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.07
• IUPAC Name: (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid
• SMILES: NCC(=O)NCC(=O)C(SSC[C@H](N)C(=O)O)[C@H](N)C(=O)O
• InChI: InChI=1S/C10H18N4O6S2/c11-1-6(16)14-2-5(15)8(7(13)10(19)20)22-21-3-4(12)9(17)18/h4,7-8H,1-3,11-13H2,(H,14,16)(H,17,18)(H,19,20)/t4-,7-,8?/m0/s1
• InChIKey: JDGGWBHVDRVPSH-IEGHYIRPSA-N
• XLogP: -2.80
• TPSA: 198.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid?

The IUPAC name of (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid (CID 90189413) is (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid.

What is the SMILES notation for (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid?

The canonical SMILES for (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid is NCC(=O)NCC(=O)C(SSC[C@H](N)C(=O)O)[C@H](N)C(=O)O.

What is the InChIKey of (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid?

The InChIKey is JDGGWBHVDRVPSH-IEGHYIRPSA-N. The full InChI is InChI=1S/C10H18N4O6S2/c11-1-6(16)14-2-5(15)8(7(13)10(19)20)22-21-3-4(12)9(17)18/h4,7-8H,1-3,11-13H2,(H,14,16)(H,17,18)(H,19,20)/t4-,7-,8?/m0/s1.

What are the key properties of (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid?

(2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid has a molecular weight of 354.41 g/mol, XLogP of -2.80, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 90189413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).