(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid

C11H19N5O7S — CID 18709917

About (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18709917) has the molecular formula C11H19N5O7S and a molecular weight of 365.37 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18709917
• Molecular Formula: C11H19N5O7S
• Molecular Weight: 365.37 g/mol
• Exact Mass: 365.10
• IUPAC Name: (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](CSN=O)NC(=O)[C@@H](N)CO)C(=O)O
• InChI: InChI=1S/C11H19N5O7S/c12-5(3-17)9(19)15-7(4-24-16-23)10(20)14-6(11(21)22)1-2-8(13)18/h5-7,17H,1-4,12H2,(H2,13,18)(H,14,20)(H,15,19)(H,21,22)/t5-,6-,7-/m0/s1
• InChIKey: XNCUFWHBQNEHPG-ACZMJKKPSA-N
• XLogP: -2.96
• TPSA: 214.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.37
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 18709917) is (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CSN=O)NC(=O)[C@@H](N)CO)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XNCUFWHBQNEHPG-ACZMJKKPSA-N. The full InChI is InChI=1S/C11H19N5O7S/c12-5(3-17)9(19)15-7(4-24-16-23)10(20)14-6(11(21)22)1-2-8(13)18/h5-7,17H,1-4,12H2,(H2,13,18)(H,14,20)(H,15,19)(H,21,22)/t5-,6-,7-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 365.37 g/mol, XLogP of -2.96, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-nitrososulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18709917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).