(3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid

C18H30N2O7 — CID 73345543

IUPAC(3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H30N2O7/c1-9(2)11-6-5-10(3)7-13(11)27-18(25)15(17(24)26-4)20-16(23)12(19)8-14(21)22/h9-13,15H,5-8,19H2,1-4H3,(H,20,23)(H,21,22)/t10?,11?,12-,13?,15?/m0/s1
InChIKeyBITRTELPHIVTON-IDTBKSBVSA-N
MW386.45 g/mol
LogP0.45
Rot. Bonds8

About (3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73345543) has the molecular formula C18H30N2O7 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73345543
Molecular FormulaC18H30N2O7
Molecular Weight386.45 g/mol
Exact Mass386.21
IUPAC Name(3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H30N2O7/c1-9(2)11-6-5-10(3)7-13(11)27-18(25)15(17(24)26-4)20-16(23)12(19)8-14(21)22/h9-13,15H,5-8,19H2,1-4H3,(H,20,23)(H,21,22)/t10?,11?,12-,13?,15?/m0/s1
InChIKeyBITRTELPHIVTON-IDTBKSBVSA-N
XLogP0.45
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.45
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-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (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) is (3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is BITRTELPHIVTON-IDTBKSBVSA-N. The full InChI is InChI=1S/C18H30N2O7/c1-9(2)11-6-5-10(3)7-13(11)27-18(25)15(17(24)26-4)20-16(23)12(19)8-14(21)22/h9-13,15H,5-8,19H2,1-4H3,(H,20,23)(H,21,22)/t10?,11?,12-,13?,15?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 386.45 g/mol, XLogP of 0.45, 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-methoxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73345543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).