(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C17H24N3O9PS — CID 164685935

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 164685935) has the molecular formula C17H24N3O9PS and a molecular weight of 477.43 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 164685935
• Molecular Formula: C17H24N3O9PS
• Molecular Weight: 477.43 g/mol
• Exact Mass: 477.10
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSP(=O)(O)OCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H24N3O9PS/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-31-30(27,28)29-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)(H,27,28)/t12-,13-/m0/s1
• InChIKey: MKYPUFGCZLICKG-STQMWFEESA-N
• XLogP: -0.09
• TPSA: 205.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.43
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
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-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 164685935) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSP(=O)(O)OCc1ccccc1)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MKYPUFGCZLICKG-STQMWFEESA-N. The full InChI is InChI=1S/C17H24N3O9PS/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-31-30(27,28)29-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)(H,27,28)/t12-,13-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 477.43 g/mol, XLogP of -0.09, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164685935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).