(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid

C8H13N3O6S — CID 59990912

About (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid

(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 59990912) has the molecular formula C8H13N3O6S and a molecular weight of 279.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid
• PubChem CID: 59990912
• Molecular Formula: C8H13N3O6S
• Molecular Weight: 279.27 g/mol
• Exact Mass: 279.05
• IUPAC Name: (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid
• SMILES: N[C@H](C(=O)O)C(=O)NC(CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C8H13N3O6S/c9-5(8(16)17)7(15)11-3(2-18)6(14)10-1-4(12)13/h3,5,18H,1-2,9H2,(H,10,14)(H,11,15)(H,12,13)(H,16,17)/t3?,5-/m0/s1
• InChIKey: CEVSKQITCDEZQS-PVPKANODSA-N
• XLogP: -2.99
• TPSA: 158.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	279.27
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid (CID 59990912) is (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid is N[C@H](C(=O)O)C(=O)NC(CS)C(=O)NCC(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid?

The InChIKey is CEVSKQITCDEZQS-PVPKANODSA-N. The full InChI is InChI=1S/C8H13N3O6S/c9-5(8(16)17)7(15)11-3(2-18)6(14)10-1-4(12)13/h3,5,18H,1-2,9H2,(H,10,14)(H,11,15)(H,12,13)(H,16,17)/t3?,5-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid?

(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 279.27 g/mol, XLogP of -2.99, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 59990912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).