(3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid

C16H26N2O7 — CID 73353121

IUPAC(3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1C(C)CCCC1C
InChIInChI=1S/C16H26N2O7/c1-8-5-4-6-9(2)13(8)25-16(23)12(15(22)24-3)18-14(21)10(17)7-11(19)20/h8-10,12-13H,4-7,17H2,1-3H3,(H,18,21)(H,19,20)/t8?,9?,10-,12?,13?/m0/s1
InChIKeyXZUJOBGRYVCLBW-NWFNVCBUSA-N
MW358.39 g/mol
LogP-0.19
Rot. Bonds7

About (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73353121) has the molecular formula C16H26N2O7 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73353121
Molecular FormulaC16H26N2O7
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Name(3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1C(C)CCCC1C
InChIInChI=1S/C16H26N2O7/c1-8-5-4-6-9(2)13(8)25-16(23)12(15(22)24-3)18-14(21)10(17)7-11(19)20/h8-10,12-13H,4-7,17H2,1-3H3,(H,18,21)(H,19,20)/t8?,9?,10-,12?,13?/m0/s1
InChIKeyXZUJOBGRYVCLBW-NWFNVCBUSA-N
XLogP-0.19
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.19
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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Launch Full Analysis

Related Compounds

(3R)-3-amino-4-[(2-cyclohexyloxycarbonyl-3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 44369358
(3R)-3-amino-4-[[3-(2-methylcyclohexyl)oxy-3-oxopropyl]amino]-4-oxobutanoic acid
CID 44369404
(3R)-3-amino-4-[[(2S)-1-cyclohexyloxy-3-ethoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44369544
(3R)-3-amino-4-[[(2S)-1-methoxy-3-(4-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44369562
(3R)-3-amino-4-[[(2S)-1-cyclohexyloxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44369728
(3R)-3-amino-4-[[(2S)-1-(3,3-dimethylcyclohexanecarbonyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 44369741
(3S)-3-amino-4-[[1-methoxy-4-(2-methylcyclohexyl)oxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384188
(3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 71720344
(3S)-3-amino-4-[[1-methoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73345542
(3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73345543
(3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 73351634
(3S)-3-amino-4-[[1-ethoxy-3-(2-methylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73353120

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (CID 73353121) is (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1C(C)CCCC1C.
What is the InChIKey of (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XZUJOBGRYVCLBW-NWFNVCBUSA-N. The full InChI is InChI=1S/C16H26N2O7/c1-8-5-4-6-9(2)13(8)25-16(23)12(15(22)24-3)18-14(21)10(17)7-11(19)20/h8-10,12-13H,4-7,17H2,1-3H3,(H,18,21)(H,19,20)/t8?,9?,10-,12?,13?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 358.39 g/mol, XLogP of -0.19, 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-(2,6-dimethylcyclohexyl)oxy-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73353121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).