2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

C13H21N3O9S — CID 6452206

About 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 6452206) has the molecular formula C13H21N3O9S and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• PubChem CID: 6452206
• Molecular Formula: C13H21N3O9S
• Molecular Weight: 395.39 g/mol
• Exact Mass: 395.10
• IUPAC Name: 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
• SMILES: N[C@@H](CCC(=O)OC(=O)C(O)CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H21N3O9S/c14-6(1-2-10(21)25-13(24)8(18)4-17)11(22)16-7(5-26)12(23)15-3-9(19)20/h6-8,17-18,26H,1-5,14H2,(H,15,23)(H,16,22)(H,19,20)/t6-,7-,8?/m0/s1
• InChIKey: TUXGNBWZZLCNOJ-WPZUCAASSA-N
• XLogP: -3.87
• TPSA: 205.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.39
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 6452206) is 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is N[C@@H](CCC(=O)OC(=O)C(O)CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

The InChIKey is TUXGNBWZZLCNOJ-WPZUCAASSA-N. The full InChI is InChI=1S/C13H21N3O9S/c14-6(1-2-10(21)25-13(24)8(18)4-17)11(22)16-7(5-26)12(23)15-3-9(19)20/h6-8,17-18,26H,1-5,14H2,(H,15,23)(H,16,22)(H,19,20)/t6-,7-,8?/m0/s1.

What are the key properties of 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?

2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 395.39 g/mol, XLogP of -3.87, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[(2S)-2-amino-5-(2,3-dihydroxypropanoyloxy)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 6452206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).