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

C26H29N3O10S — CID 135015612

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

(2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid (PubChem CID 135015612) has the molecular formula C26H29N3O10S and a molecular weight of 575.60 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
• PubChem CID: 135015612
• Molecular Formula: C26H29N3O10S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.16
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
• SMILES: COc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CSC(=O)c2ccc(OC)cc2)C(=O)NCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C26H29N3O10S/c1-38-17-7-3-15(4-8-17)23(33)29-19(25(35)36)11-12-21(30)28-20(24(34)27-13-22(31)32)14-40-26(37)16-5-9-18(39-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3,(H,27,34)(H,28,30)(H,29,33)(H,31,32)(H,35,36)/t19-,20-/m0/s1
• InChIKey: LMTAEJAHKFMJAX-PMACEKPBSA-N
• XLogP: 0.93
• TPSA: 197.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid (CID 135015612) is (2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid is COc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CSC(=O)c2ccc(OC)cc2)C(=O)NCC(=O)O)C(=O)O)cc1.

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

The InChIKey is LMTAEJAHKFMJAX-PMACEKPBSA-N. The full InChI is InChI=1S/C26H29N3O10S/c1-38-17-7-3-15(4-8-17)23(33)29-19(25(35)36)11-12-21(30)28-20(24(34)27-13-22(31)32)14-40-26(37)16-5-9-18(39-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3,(H,27,34)(H,28,30)(H,29,33)(H,31,32)(H,35,36)/t19-,20-/m0/s1.

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

(2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 575.60 g/mol, XLogP of 0.93, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-3-(4-methoxybenzoyl)sulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 135015612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).