3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C19H28N2O7 — CID 175474758

IUPAC3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C14H19NO5.C5H9NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;7-5(8)4-2-1-3-6-4/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1
InChIKeyWEJXUAAZCUUXMK-VWMHFEHESA-N
MW396.44 g/mol
LogP1.74
Rot. Bonds5

About 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid

3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 175474758) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID175474758
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C14H19NO5.C5H9NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;7-5(8)4-2-1-3-6-4/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1
InChIKeyWEJXUAAZCUUXMK-VWMHFEHESA-N
XLogP1.74
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70069314
3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid
CID 175474785
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid
CID 59658373
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 175474758) is 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is WEJXUAAZCUUXMK-VWMHFEHESA-N. The full InChI is InChI=1S/C14H19NO5.C5H9NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;7-5(8)4-2-1-3-6-4/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1.
What are the key properties of 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid?
3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175474758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).