(3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid

C17H28N2O7 — CID 73351634

IUPAC(3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H28N2O7/c1-9-5-10(8-17(2,3)7-9)26-16(24)13(15(23)25-4)19-14(22)11(18)6-12(20)21/h9-11,13H,5-8,18H2,1-4H3,(H,19,22)(H,20,21)/t9?,10?,11-,13?/m0/s1
InChIKeyAUXRAHMZLFZBSE-FOBZMYGMSA-N
MW372.42 g/mol
LogP0.20
Rot. Bonds7

About (3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73351634) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73351634
Molecular FormulaC17H28N2O7
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Name(3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H28N2O7/c1-9-5-10(8-17(2,3)7-9)26-16(24)13(15(23)25-4)19-14(22)11(18)6-12(20)21/h9-11,13H,5-8,18H2,1-4H3,(H,19,22)(H,20,21)/t9?,10?,11-,13?/m0/s1
InChIKeyAUXRAHMZLFZBSE-FOBZMYGMSA-N
XLogP0.20
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.20
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-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid (CID 73351634) is (3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of (3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AUXRAHMZLFZBSE-FOBZMYGMSA-N. The full InChI is InChI=1S/C17H28N2O7/c1-9-5-10(8-17(2,3)7-9)26-16(24)13(15(23)25-4)19-14(22)11(18)6-12(20)21/h9-11,13H,5-8,18H2,1-4H3,(H,19,22)(H,20,21)/t9?,10?,11-,13?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-methoxy-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 372.42 g/mol, XLogP of 0.20, 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-1,3-dioxo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73351634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).