(3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid

C15H24N2O7 — CID 73345542

About (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73345542) has the molecular formula C15H24N2O7 and a molecular weight of 344.36 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 73345542
• Molecular Formula: C15H24N2O7
• Molecular Weight: 344.36 g/mol
• Exact Mass: 344.16
• IUPAC Name: (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: COC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CCCCC1C
• InChI: InChI=1S/C15H24N2O7/c1-8-5-3-4-6-10(8)24-15(22)12(14(21)23-2)17-13(20)9(16)7-11(18)19/h8-10,12H,3-7,16H2,1-2H3,(H,17,20)(H,18,19)/t8?,9-,10?,12?/m0/s1
• InChIKey: RUGUFJXPRLPZQY-TXKMRWCBSA-N
• XLogP: -0.43
• TPSA: 145.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.36
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (CID 73345542) is (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CCCCC1C.

What is the InChIKey of (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is RUGUFJXPRLPZQY-TXKMRWCBSA-N. The full InChI is InChI=1S/C15H24N2O7/c1-8-5-3-4-6-10(8)24-15(22)12(14(21)23-2)17-13(20)9(16)7-11(18)19/h8-10,12H,3-7,16H2,1-2H3,(H,17,20)(H,18,19)/t8?,9-,10?,12?/m0/s1.

What are the key properties of (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 344.36 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73345542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).