2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C21H29N3O8S — CID 131837538

About 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 131837538) has the molecular formula C21H29N3O8S and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 131837538
• Molecular Formula: C21H29N3O8S
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.17
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)C(C)(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)c1ccccc1
• InChI: InChI=1S/C21H29N3O8S/c1-12(25)21(2,18(29)13-6-4-3-5-7-13)33-11-15(19(30)23-10-17(27)28)24-16(26)9-8-14(22)20(31)32/h3-7,14-15,18,29H,8-11,22H2,1-2H3,(H,23,30)(H,24,26)(H,27,28)(H,31,32)
• InChIKey: ISKHNTFDDRHENS-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 196.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 131837538) is 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)C(C)(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)c1ccccc1.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ISKHNTFDDRHENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O8S/c1-12(25)21(2,18(29)13-6-4-3-5-7-13)33-11-15(19(30)23-10-17(27)28)24-16(26)9-8-14(22)20(31)32/h3-7,14-15,18,29H,8-11,22H2,1-2H3,(H,23,30)(H,24,26)(H,27,28)(H,31,32).

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

2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 483.54 g/mol, XLogP of -0.32, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-(1-hydroxy-2-methyl-3-oxo-1-phenylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131837538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).