(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid

C17H23NO5 — CID 10853202

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid
SMILESC=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-5-10-22-13-8-6-12(7-9-13)11-14(15(19)20)18-16(21)23-17(2,3)4/h5-9,14H,1,10-11H2,2-4H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyYIRRNENSHUFZBH-AWEZNQCLSA-N
MW321.37 g/mol
LogP2.77
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid (PubChem CID 10853202) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid
PubChem CID10853202
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid
SMILESC=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-5-10-22-13-8-6-12(7-9-13)11-14(15(19)20)18-16(21)23-17(2,3)4/h5-9,14H,1,10-11H2,2-4H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyYIRRNENSHUFZBH-AWEZNQCLSA-N
XLogP2.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid (CID 10853202) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid is C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid?
The InChIKey is YIRRNENSHUFZBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-10-22-13-8-6-12(7-9-13)11-14(15(19)20)18-16(21)23-17(2,3)4/h5-9,14H,1,10-11H2,2-4H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoic acid is sourced from PubChem (CID 10853202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).