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

C₁₆H₂₅N₃O₁₀S — CID 155094416

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

(2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155094416) has the molecular formula C₁₆H₂₅N₃O₁₀S and a molecular weight of 451.45 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155094416
• Molecular Formula: C₁₆H₂₅N₃O₁₀S
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.13
• IUPAC Name: (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)CC(SC[C@H](N[C@@H](CCC(N)=O)C(=O)O)C(=O)NCC(=O)O)C(=O)OC
• InChI: InChI=1S/C16H25N3O10S/c1-28-13(23)5-10(16(27)29-2)30-7-9(14(24)18-6-12(21)22)19-8(15(25)26)3-4-11(17)20/h8-10,19H,3-7H2,1-2H3,(H2,17,20)(H,18,24)(H,21,22)(H,25,26)/t8-,9-,10?/m0/s1
• InChIKey: MTHXMPUZRKYSBF-XMCUXHSSSA-N
• XLogP: -2.30
• TPSA: 211.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 155094416) is (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COC(=O)CC(SC[C@H](N[C@@H](CCC(N)=O)C(=O)O)C(=O)NCC(=O)O)C(=O)OC.

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

The InChIKey is MTHXMPUZRKYSBF-XMCUXHSSSA-N. The full InChI is InChI=1S/C16H25N3O10S/c1-28-13(23)5-10(16(27)29-2)30-7-9(14(24)18-6-12(21)22)19-8(15(25)26)3-4-11(17)20/h8-10,19H,3-7H2,1-2H3,(H2,17,20)(H,18,24)(H,21,22)(H,25,26)/t8-,9-,10?/m0/s1.

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

(2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 451.45 g/mol, XLogP of -2.30, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2R)-1-(carboxymethylamino)-3-(1,4-dimethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155094416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155094416 — identifiers, structure, computed properties (public domain)

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