(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C14H27N4O8P — CID 11144042

About (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 11144042) has the molecular formula C14H27N4O8P and a molecular weight of 410.36 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 11144042
• Molecular Formula: C14H27N4O8P
• Molecular Weight: 410.36 g/mol
• Exact Mass: 410.16
• IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)O
• InChI: InChI=1S/C14H27N4O8P/c15-6-2-1-4-10(14(21)22)17-12(19)11-5-3-7-18(11)13(20)9(16)8-26-27(23,24)25/h9-11H,1-8,15-16H2,(H,17,19)(H,21,22)(H2,23,24,25)/t9-,10-,11-/m0/s1
• InChIKey: LYBNUJURCFIONI-DCAQKATOSA-N
• XLogP: -1.89
• TPSA: 205.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.36
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 11144042) is (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is LYBNUJURCFIONI-DCAQKATOSA-N. The full InChI is InChI=1S/C14H27N4O8P/c15-6-2-1-4-10(14(21)22)17-12(19)11-5-3-7-18(11)13(20)9(16)8-26-27(23,24)25/h9-11H,1-8,15-16H2,(H,17,19)(H,21,22)(H2,23,24,25)/t9-,10-,11-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 410.36 g/mol, XLogP of -1.89, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 11144042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).