(2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C14H17BrN4O8S — CID 139238449

About (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 139238449) has the molecular formula C14H17BrN4O8S and a molecular weight of 481.28 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 139238449
• Molecular Formula: C14H17BrN4O8S
• Molecular Weight: 481.28 g/mol
• Exact Mass: 480.00
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSC1=C(Br)C(=O)NC1=O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H17BrN4O8S/c15-9-10(13(25)19-12(9)24)28-4-6(11(23)17-3-8(21)22)18-7(20)2-1-5(16)14(26)27/h5-6H,1-4,16H2,(H,17,23)(H,18,20)(H,21,22)(H,26,27)(H,19,24,25)/t5-,6-/m0/s1
• InChIKey: OKZOEHOMMOCCNU-WDSKDSINSA-N
• XLogP: -2.14
• TPSA: 204.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.28
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 139238449) is (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSC1=C(Br)C(=O)NC1=O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OKZOEHOMMOCCNU-WDSKDSINSA-N. The full InChI is InChI=1S/C14H17BrN4O8S/c15-9-10(13(25)19-12(9)24)28-4-6(11(23)17-3-8(21)22)18-7(20)2-1-5(16)14(26)27/h5-6H,1-4,16H2,(H,17,23)(H,18,20)(H,21,22)(H,26,27)(H,19,24,25)/t5-,6-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 481.28 g/mol, XLogP of -2.14, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-(4-bromo-2,5-dioxopyrrol-3-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139238449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).