2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid

C17H29NO5 — CID 174613059

IUPAC2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid
SMILESC=CCOC1CCC(CC(N)(C(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO5/c1-5-10-22-13-8-6-12(7-9-13)11-17(18,14(19)20)15(21)23-16(2,3)4/h5,12-13H,1,6-11,18H2,2-4H3,(H,19,20)
InChIKeyWGYBOPGQJDCNJB-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.26
Rot. Bonds7

About 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid

2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid (PubChem CID 174613059) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid
PubChem CID174613059
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid
SMILESC=CCOC1CCC(CC(N)(C(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29NO5/c1-5-10-22-13-8-6-12(7-9-13)11-17(18,14(19)20)15(21)23-16(2,3)4/h5,12-13H,1,6-11,18H2,2-4H3,(H,19,20)
InChIKeyWGYBOPGQJDCNJB-UHFFFAOYSA-N
XLogP2.26
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid with MolForge

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Related Compounds

2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 142774967
tert-butyl 2-amino-3-cyclopropyl-2-methylpropanoate
CID 90204397
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate
CID 69494303
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid (CID 174613059) is 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid is C=CCOC1CCC(CC(N)(C(=O)O)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid?
The InChIKey is WGYBOPGQJDCNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-5-10-22-13-8-6-12(7-9-13)11-17(18,14(19)20)15(21)23-16(2,3)4/h5,12-13H,1,6-11,18H2,2-4H3,(H,19,20).
What are the key properties of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid?
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid has a molecular weight of 327.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid is sourced from PubChem (CID 174613059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).