3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H32N2O4 — CID 101403532

IUPAC3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCN(C1C2C=CC(O2)C1C(=O)O)[C@H](CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-7-10-22(13(11-12(2)3)18(23)21-20(4,5)6)17-15-9-8-14(26-15)16(17)19(24)25/h7-9,12-17H,1,10-11H2,2-6H3,(H,21,23)(H,24,25)/t13-,14?,15?,16?,17?/m1/s1
InChIKeyVFYQORQXAUQVIT-CWJHNBGESA-N
MW364.49 g/mol
LogP2.21
Rot. Bonds8

About 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 101403532) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID101403532
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCN(C1C2C=CC(O2)C1C(=O)O)[C@H](CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-7-10-22(13(11-12(2)3)18(23)21-20(4,5)6)17-15-9-8-14(26-15)16(17)19(24)25/h7-9,12-17H,1,10-11H2,2-6H3,(H,21,23)(H,24,25)/t13-,14?,15?,16?,17?/m1/s1
InChIKeyVFYQORQXAUQVIT-CWJHNBGESA-N
XLogP2.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S,3S,3aS,7aR)-4-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 101403537
methyl (1S,4R)-3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134886922
ethyl (1R,2S,3S,4S)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101381325
3-[[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 101403535
methyl (2S,3S,3aS,7aR)-4-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 101403541
(2R)-N-cyclohexyl-3-methyl-2-[(1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-dien-3-yl]butanamide
CID 101403544
ethyl (1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101424659
(1R,2S,3R,4S)-3-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 101424666
methyl (1R,2S,3S,4S)-3-[[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102342883
methyl (1R,2S,3S,4S)-3-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102342886
methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 102342891
methyl (2R,3S,3aS,7aS)-4-[(2R)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 102342894

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 101403532) is 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CCN(C1C2C=CC(O2)C1C(=O)O)[C@H](CC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VFYQORQXAUQVIT-CWJHNBGESA-N. The full InChI is InChI=1S/C20H32N2O4/c1-7-10-22(13(11-12(2)3)18(23)21-20(4,5)6)17-15-9-8-14(26-15)16(17)19(24)25/h7-9,12-17H,1,10-11H2,2-6H3,(H,21,23)(H,24,25)/t13-,14?,15?,16?,17?/m1/s1.
What are the key properties of 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 101403532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).