(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid

C13H21N3O6S2 — CID 138986955

About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid (PubChem CID 138986955) has the molecular formula C13H21N3O6S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid
• PubChem CID: 138986955
• Molecular Formula: C13H21N3O6S2
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.09
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid
• SMILES: C=CCSC[C@H](NC(=O)CC[C@H](NS)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H21N3O6S2/c1-2-5-24-7-9(12(20)14-6-11(18)19)15-10(17)4-3-8(16-23)13(21)22/h2,8-9,16,23H,1,3-7H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1
• InChIKey: CMLPDBOPJOTDCA-IUCAKERBSA-N
• XLogP: -0.74
• TPSA: 144.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid (CID 138986955) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid.

What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid?

The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid is C=CCSC[C@H](NC(=O)CC[C@H](NS)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid?

The InChIKey is CMLPDBOPJOTDCA-IUCAKERBSA-N. The full InChI is InChI=1S/C13H21N3O6S2/c1-2-5-24-7-9(12(20)14-6-11(18)19)15-10(17)4-3-8(16-23)13(21)22/h2,8-9,16,23H,1,3-7H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1.

What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid?

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid has a molecular weight of 379.46 g/mol, XLogP of -0.74, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-prop-2-enylsulfanylpropan-2-yl]amino]-5-oxo-2-(sulfanylamino)pentanoic acid is sourced from PubChem (CID 138986955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).