3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H28N2O5 — CID 170881208

IUPAC3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cc(N2CCCC2)ccc1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)20-15(17(22)23)11-13-7-8-14(12-16(13)25-4)21-9-5-6-10-21/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyGZCSOCGRJAGICM-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.82
Rot. Bonds6

About 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881208) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881208
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cc(N2CCCC2)ccc1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)20-15(17(22)23)11-13-7-8-14(12-16(13)25-4)21-9-5-6-10-21/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyGZCSOCGRJAGICM-UHFFFAOYSA-N
XLogP2.82
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881326
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid
CID 170882731
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
2-amino-3-(2-methoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 170880007
methyl 2-amino-3-(2-methoxy-4-piperidin-1-ylphenyl)propanoate
CID 170884232
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881208) is 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cc(N2CCCC2)ccc1CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is GZCSOCGRJAGICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)20-15(17(22)23)11-13-7-8-14(12-16(13)25-4)21-9-5-6-10-21/h7-8,12,15H,5-6,9-11H2,1-4H3,(H,20,24)(H,22,23).
What are the key properties of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).