(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C14H20N4O8S — CID 100941737

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 100941737) has the molecular formula C14H20N4O8S and a molecular weight of 404.40 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 100941737
• Molecular Formula: C14H20N4O8S
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.10
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSN1C(=O)CCC1=O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H20N4O8S/c15-7(14(25)26)1-2-9(19)17-8(13(24)16-5-12(22)23)6-27-18-10(20)3-4-11(18)21/h7-8H,1-6,15H2,(H,16,24)(H,17,19)(H,22,23)(H,25,26)/t7-,8-/m0/s1
• InChIKey: JSCHKIOSWWYJAE-YUMQZZPRSA-N
• XLogP: -2.34
• TPSA: 196.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.40
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 100941737) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSN1C(=O)CCC1=O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JSCHKIOSWWYJAE-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H20N4O8S/c15-7(14(25)26)1-2-9(19)17-8(13(24)16-5-12(22)23)6-27-18-10(20)3-4-11(18)21/h7-8H,1-6,15H2,(H,16,24)(H,17,19)(H,22,23)(H,25,26)/t7-,8-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 404.40 g/mol, XLogP of -2.34, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 100941737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).