methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate

C19H27NO4 — CID 25130756

IUPACmethyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate
SMILESC=C(C(=O)N[C@@H](C)C(=O)OC)[C@H]1CCC(C)C2CC(=O)C(C)=C2C1
InChIInChI=1S/C19H27NO4/c1-10-6-7-14(8-16-12(3)17(21)9-15(10)16)11(2)18(22)20-13(4)19(23)24-5/h10,13-15H,2,6-9H2,1,3-5H3,(H,20,22)/t10?,13-,14-,15?/m0/s1
InChIKeyKMBUEJZZBIAOSC-LBYOPCMCSA-N
MW333.43 g/mol
LogP2.56
Rot. Bonds4

About methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate

methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate (PubChem CID 25130756) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate
PubChem CID25130756
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate
SMILESC=C(C(=O)N[C@@H](C)C(=O)OC)[C@H]1CCC(C)C2CC(=O)C(C)=C2C1
InChIInChI=1S/C19H27NO4/c1-10-6-7-14(8-16-12(3)17(21)9-15(10)16)11(2)18(22)20-13(4)19(23)24-5/h10,13-15H,2,6-9H2,1,3-5H3,(H,20,22)/t10?,13-,14-,15?/m0/s1
InChIKeyKMBUEJZZBIAOSC-LBYOPCMCSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate
CID 25131412
2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
CID 25212131
methyl 2-(cycloheptanecarbonylamino)propanoate
CID 55208947
methyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 2476646
(8aS)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 129317299
methyl 2-[(3-aminocyclopentanecarbonyl)amino]propanoate;hydrochloride
CID 119726434
methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate
CID 79527045
methyl (2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]propanoate
CID 113257909
methyl (2S)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoate
CID 102778052
ethyl 2-[(1-cyclopropyl-1-oxopropan-2-yl)amino]-2-oxoacetate
CID 171098969
methyl 2-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]propanoate
CID 60698316
methyl 2-(3-methoxyprop-1-en-2-ylamino)propanoate
CID 166967471

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate (CID 25130756) is methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate is C=C(C(=O)N[C@@H](C)C(=O)OC)[C@H]1CCC(C)C2CC(=O)C(C)=C2C1.
What is the InChIKey of methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate?
The InChIKey is KMBUEJZZBIAOSC-LBYOPCMCSA-N. The full InChI is InChI=1S/C19H27NO4/c1-10-6-7-14(8-16-12(3)17(21)9-15(10)16)11(2)18(22)20-13(4)19(23)24-5/h10,13-15H,2,6-9H2,1,3-5H3,(H,20,22)/t10?,13-,14-,15?/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate?
methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate has a molecular weight of 333.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate is sourced from PubChem (CID 25130756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).