(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C23H30N4O13 — CID 122370308

About (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 122370308) has the molecular formula C23H30N4O13 and a molecular weight of 570.51 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 122370308
• Molecular Formula: C23H30N4O13
• Molecular Weight: 570.51 g/mol
• Exact Mass: 570.18
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC(CC(=O)O)c1c(O)c(=O)c1=O)C(C)C
• InChI: InChI=1S/C23H30N4O13/c1-8(2)17(23(40)26-11(6-14(31)32)16-18(35)20(37)19(16)36)27-21(38)10(4-5-13(29)30)25-22(39)12(7-15(33)34)24-9(3)28/h8,10-12,17,35H,4-7H2,1-3H3,(H,24,28)(H,25,39)(H,26,40)(H,27,38)(H,29,30)(H,31,32)(H,33,34)/t10-,11?,12-,17-/m0/s1
• InChIKey: HKLRWTRFPGKCRB-JTPOOZHKSA-N
• XLogP: -2.91
• TPSA: 282.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 122370308) is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC(CC(=O)O)c1c(O)c(=O)c1=O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HKLRWTRFPGKCRB-JTPOOZHKSA-N. The full InChI is InChI=1S/C23H30N4O13/c1-8(2)17(23(40)26-11(6-14(31)32)16-18(35)20(37)19(16)36)27-21(38)10(4-5-13(29)30)25-22(39)12(7-15(33)34)24-9(3)28/h8,10-12,17,35H,4-7H2,1-3H3,(H,24,28)(H,25,39)(H,26,40)(H,27,38)(H,29,30)(H,31,32)(H,33,34)/t10-,11?,12-,17-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 570.51 g/mol, XLogP of -2.91, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[2-carboxy-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122370308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).