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

C29H41N3O9 — CID 175474785

IUPAC3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)O.COC(=O)C(N)Cc1ccccc1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C14H19NO5.C10H13NO2.C5H9NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;1-13-10(12)9(11)7-8-5-3-2-4-6-8;7-5(8)4-2-1-3-6-4/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);2-6,9H,7,11H2,1H3;4,6H,1-3H2,(H,7,8)/t;;4-/m..0/s1
InChIKeyRMANDUKUZFANEB-MCIOAOFGSA-N
MW575.66 g/mol
LogP2.46
Rot. Bonds8

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

3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 175474785) has the molecular formula C29H41N3O9 and a molecular weight of 575.66 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID175474785
Molecular FormulaC29H41N3O9
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC Name3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)O.COC(=O)C(N)Cc1ccccc1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C14H19NO5.C10H13NO2.C5H9NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;1-13-10(12)9(11)7-8-5-3-2-4-6-8;7-5(8)4-2-1-3-6-4/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);2-6,9H,7,11H2,1H3;4,6H,1-3H2,(H,7,8)/t;;4-/m..0/s1
InChIKeyRMANDUKUZFANEB-MCIOAOFGSA-N
XLogP2.46
TPSA197.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175474758
(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70069314
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
CID 71159599
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl (2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoate
CID 10314727
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid (CID 175474785) is 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)O.COC(=O)C(N)Cc1ccccc1.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is RMANDUKUZFANEB-MCIOAOFGSA-N. The full InChI is InChI=1S/C14H19NO5.C10H13NO2.C5H9NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;1-13-10(12)9(11)7-8-5-3-2-4-6-8;7-5(8)4-2-1-3-6-4/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);2-6,9H,7,11H2,1H3;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;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid?
3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 575.66 g/mol, XLogP of 2.46, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl 2-amino-3-phenylpropanoate;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175474785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).