(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C13H22N3O12P — CID 24748338

About (2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 24748338) has the molecular formula C13H22N3O12P and a molecular weight of 443.30 g/mol. Its IUPAC name is (2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• PubChem CID: 24748338
• Molecular Formula: C13H22N3O12P
• Molecular Weight: 443.30 g/mol
• Exact Mass: 443.09
• IUPAC Name: (2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• SMILES: N[C@@H](CCC(=O)NC(COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C13H22N3O12P/c14-6(11(20)21)1-3-9(17)15-8(13(24)25)5-28-29(26,27)16-7(12(22)23)2-4-10(18)19/h6-8H,1-5,14H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,16,26,27)/t6-,7-,8?/m0/s1
• InChIKey: KSAFNYJPIDGLBS-WPZUCAASSA-N
• XLogP: -2.23
• TPSA: 262.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.30
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 24748338) is (2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

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

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

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

The InChIKey is KSAFNYJPIDGLBS-WPZUCAASSA-N. The full InChI is InChI=1S/C13H22N3O12P/c14-6(11(20)21)1-3-9(17)15-8(13(24)25)5-28-29(26,27)16-7(12(22)23)2-4-10(18)19/h6-8H,1-5,14H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,16,26,27)/t6-,7-,8?/m0/s1.

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

(2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 443.30 g/mol, XLogP of -2.23, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 24748338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).