(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C13H24N3O12P — CID 88954827

About (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 88954827) has the molecular formula C13H24N3O12P and a molecular weight of 445.32 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• PubChem CID: 88954827
• Molecular Formula: C13H24N3O12P
• Molecular Weight: 445.32 g/mol
• Exact Mass: 445.11
• IUPAC Name: (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OCO
• InChI: InChI=1S/C13H24N3O12P/c14-9(27-6-17)2-3-10(18)15-8(13(23)24)5-28-29(25,26)16-7(12(21)22)1-4-11(19)20/h7-9,17H,1-6,14H2,(H,15,18)(H,19,20)(H,21,22)(H,23,24)(H2,16,25,26)/t7-,8-,9+/m0/s1
• InChIKey: XWEXTCPQWLWTIA-XHNCKOQMSA-N
• XLogP: -2.39
• TPSA: 255.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.32
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 88954827) is (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is N[C@@H](CCC(=O)N[C@@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OCO.

What is the InChIKey of (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The InChIKey is XWEXTCPQWLWTIA-XHNCKOQMSA-N. The full InChI is InChI=1S/C13H24N3O12P/c14-9(27-6-17)2-3-10(18)15-8(13(23)24)5-28-29(25,26)16-7(12(21)22)1-4-11(19)20/h7-9,17H,1-6,14H2,(H,15,18)(H,19,20)(H,21,22)(H,23,24)(H2,16,25,26)/t7-,8-,9+/m0/s1.

What are the key properties of (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

(2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 445.32 g/mol, XLogP of -2.39, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2S)-2-[[(4R)-4-amino-4-(hydroxymethoxy)butanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 88954827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).