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

C13H22N4O8S2 — CID 87082804

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

(2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87082804) has the molecular formula C13H22N4O8S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87082804
• Molecular Formula: C13H22N4O8S2
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.09
• IUPAC Name: (2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CSN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C13H22N4O8S2/c14-6(12(22)23)5-27-17-7(13(24)25)1-2-9(18)16-8(4-26)11(21)15-3-10(19)20/h6-8,17,26H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1
• InChIKey: IQIMDJRNUHLEIW-FXQIFTODSA-N
• XLogP: -2.52
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 87082804) is (2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CSN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O.

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

The InChIKey is IQIMDJRNUHLEIW-FXQIFTODSA-N. The full InChI is InChI=1S/C13H22N4O8S2/c14-6(12(22)23)5-27-17-7(13(24)25)1-2-9(18)16-8(4-26)11(21)15-3-10(19)20/h6-8,17,26H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1.

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

(2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 426.47 g/mol, XLogP of -2.52, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87082804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).