oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C18H25NO8 — CID 46867573

IUPACoxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NO.O=C(O)C(=O)O
InChIInChI=1S/C16H23NO4.C2H2O4/c1-5-10-20-15(18)14(17-19)11-12-6-8-13(9-7-12)21-16(2,3)4;3-1(4)2(5)6/h5-9,14,17,19H,1,10-11H2,2-4H3;(H,3,4)(H,5,6)/t14-;/m0./s1
InChIKeyRADSDIMYPXPFRG-UQKRIMTDSA-N
MW383.40 g/mol
LogP1.64
Rot. Bonds7

About oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 46867573) has the molecular formula C18H25NO8 and a molecular weight of 383.40 g/mol. Its IUPAC name is oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nameoxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID46867573
Molecular FormulaC18H25NO8
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Nameoxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NO.O=C(O)C(=O)O
InChIInChI=1S/C16H23NO4.C2H2O4/c1-5-10-20-15(18)14(17-19)11-12-6-8-13(9-7-12)21-16(2,3)4;3-1(4)2(5)6/h5-9,14,17,19H,1,10-11H2,2-4H3;(H,3,4)(H,5,6)/t14-;/m0./s1
InChIKeyRADSDIMYPXPFRG-UQKRIMTDSA-N
XLogP1.64
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate
CID 102042910
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 143275907
2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 102467002
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
[(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 155022195
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102213587
[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
CID 10755288

Frequently Asked Questions

What is the IUPAC name of oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 46867573) is oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is C=CCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NO.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is RADSDIMYPXPFRG-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H23NO4.C2H2O4/c1-5-10-20-15(18)14(17-19)11-12-6-8-13(9-7-12)21-16(2,3)4;3-1(4)2(5)6/h5-9,14,17,19H,1,10-11H2,2-4H3;(H,3,4)(H,5,6)/t14-;/m0./s1.
What are the key properties of oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 383.40 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 46867573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).