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

C16H26N2O7 — CID 73353120

IUPAC(3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CCCCC1C
InChIInChI=1S/C16H26N2O7/c1-3-24-15(22)13(18-14(21)10(17)8-12(19)20)16(23)25-11-7-5-4-6-9(11)2/h9-11,13H,3-8,17H2,1-2H3,(H,18,21)(H,19,20)/t9?,10-,11?,13?/m0/s1
InChIKeySFKKRJIOBFCZIM-CIYITXRRSA-N
MW358.39 g/mol
LogP-0.04
Rot. Bonds8

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

(3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73353120) has the molecular formula C16H26N2O7 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73353120
Molecular FormulaC16H26N2O7
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Name(3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CCCCC1C
InChIInChI=1S/C16H26N2O7/c1-3-24-15(22)13(18-14(21)10(17)8-12(19)20)16(23)25-11-7-5-4-6-9(11)2/h9-11,13H,3-8,17H2,1-2H3,(H,18,21)(H,19,20)/t9?,10-,11?,13?/m0/s1
InChIKeySFKKRJIOBFCZIM-CIYITXRRSA-N
XLogP-0.04
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (CID 73353120) is (3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CCCCC1C.
What is the InChIKey of (3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SFKKRJIOBFCZIM-CIYITXRRSA-N. The full InChI is InChI=1S/C16H26N2O7/c1-3-24-15(22)13(18-14(21)10(17)8-12(19)20)16(23)25-11-7-5-4-6-9(11)2/h9-11,13H,3-8,17H2,1-2H3,(H,18,21)(H,19,20)/t9?,10-,11?,13?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 358.39 g/mol, XLogP of -0.04, 8 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-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73353120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).