2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H25N3O8S — CID 131699009

About 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 131699009) has the molecular formula C18H25N3O8S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 131699009
• Molecular Formula: C18H25N3O8S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.14
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CSCC(O)c1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H25N3O8S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-30-9-14(23)10-1-3-11(22)4-2-10/h1-4,12-14,22-23H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)
• InChIKey: LTIRJMNUSAVFEF-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 199.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 131699009) is 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCC(O)c1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LTIRJMNUSAVFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O8S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-30-9-14(23)10-1-3-11(22)4-2-10/h1-4,12-14,22-23H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29).

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

2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 443.48 g/mol, XLogP of -0.96, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131699009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).