3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C20H32N4O10 — CID 118284588

About 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118284588) has the molecular formula C20H32N4O10 and a molecular weight of 488.49 g/mol. Its IUPAC name is 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 118284588
• Molecular Formula: C20H32N4O10
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.21
• IUPAC Name: 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)N(C)CCC(C)C
• InChI: InChI=1S/C20H32N4O10/c1-10(2)5-6-24(4)20(34)14(9-17(30)31)23-19(33)13(8-16(28)29)22-18(32)12(7-15(26)27)21-11(3)25/h10,12-14H,5-9H2,1-4H3,(H,21,25)(H,22,32)(H,23,33)(H,26,27)(H,28,29)(H,30,31)
• InChIKey: UWPCNRRCOJSCLP-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 219.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 118284588) is 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)N(C)CCC(C)C.

What is the InChIKey of 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UWPCNRRCOJSCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O10/c1-10(2)5-6-24(4)20(34)14(9-17(30)31)23-19(33)13(8-16(28)29)22-18(32)12(7-15(26)27)21-11(3)25/h10,12-14H,5-9H2,1-4H3,(H,21,25)(H,22,32)(H,23,33)(H,26,27)(H,28,29)(H,30,31).

What are the key properties of 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 488.49 g/mol, XLogP of -1.61, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118284588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).