2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane

C12H23N3O6S — CID 145181639

About 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane (PubChem CID 145181639) has the molecular formula C12H23N3O6S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
• PubChem CID: 145181639
• Molecular Formula: C12H23N3O6S
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.13
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
• SMILES: CC.NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C10H17N3O6S.C2H6/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-2/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-2H3
• InChIKey: QBWNKYCSFZHAQM-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 158.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.40
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane (CID 145181639) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane is CC.NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane?

The InChIKey is QBWNKYCSFZHAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S.C2H6/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-2/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-2H3.

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane?

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane has a molecular weight of 337.40 g/mol, XLogP of -1.18, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane is sourced from PubChem (CID 145181639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).