(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C14H24N3O12P — CID 138719861

About (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 138719861) has the molecular formula C14H24N3O12P and a molecular weight of 457.33 g/mol. Its IUPAC name is (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• PubChem CID: 138719861
• Molecular Formula: C14H24N3O12P
• Molecular Weight: 457.33 g/mol
• Exact Mass: 457.11
• IUPAC Name: (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• SMILES: N[C@@H](CCC(=O)NC(CCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H24N3O12P/c15-7(12(21)22)1-3-10(18)16-8(13(23)24)5-6-29-30(27,28)17-9(14(25)26)2-4-11(19)20/h7-9H,1-6,15H2,(H,16,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,17,27,28)/t7-,8?,9-/m0/s1
• InChIKey: DAOFTWXSVRXDOF-SMOXQLQSSA-N
• XLogP: -1.84
• TPSA: 262.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.33
LogP ≤ 5	-1.84
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-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 138719861) is (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid is N[C@@H](CCC(=O)NC(CCOP(=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The InChIKey is DAOFTWXSVRXDOF-SMOXQLQSSA-N. The full InChI is InChI=1S/C14H24N3O12P/c15-7(12(21)22)1-3-10(18)16-8(13(23)24)5-6-29-30(27,28)17-9(14(25)26)2-4-11(19)20/h7-9H,1-6,15H2,(H,16,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,17,27,28)/t7-,8?,9-/m0/s1.

What are the key properties of (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

(2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 457.33 g/mol, XLogP of -1.84, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[3-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 138719861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).