(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid

C13H21N3O8S — CID 144756136

About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid (PubChem CID 144756136) has the molecular formula C13H21N3O8S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid
• PubChem CID: 144756136
• Molecular Formula: C13H21N3O8S
• Molecular Weight: 379.39 g/mol
• Exact Mass: 379.10
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid
• SMILES: O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCO)C(=O)O
• InChI: InChI=1S/C13H21N3O8S/c17-4-3-10(19)15-7(13(23)24)1-2-9(18)16-8(6-25)12(22)14-5-11(20)21/h7-8,17,25H,1-6H2,(H,14,22)(H,15,19)(H,16,18)(H,20,21)(H,23,24)/t7-,8-/m0/s1
• InChIKey: HFUGQJDLNNHCMV-YUMQZZPRSA-N
• XLogP: -2.67
• TPSA: 182.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.39
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid (CID 144756136) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid is O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCO)C(=O)O.

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

The InChIKey is HFUGQJDLNNHCMV-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H21N3O8S/c17-4-3-10(19)15-7(13(23)24)1-2-9(18)16-8(6-25)12(22)14-5-11(20)21/h7-8,17,25H,1-6H2,(H,14,22)(H,15,19)(H,16,18)(H,20,21)(H,23,24)/t7-,8-/m0/s1.

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

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid has a molecular weight of 379.39 g/mol, XLogP of -2.67, 12 rotatable bonds, 7 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-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 144756136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).