2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid

C29H30N2O5 — CID 170882731

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESCOc1cc(N2CCCC2)ccc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C29H30N2O5/c1-35-27-17-20(31-14-6-7-15-31)13-12-19(27)16-26(28(32)33)30-29(34)36-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-13,17,25-26H,6-7,14-16,18H2,1H3,(H,30,34)(H,32,33)
InChIKeyKPTOCOPIDDEXKN-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.83
Rot. Bonds8

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid (PubChem CID 170882731) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid
PubChem CID170882731
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESCOc1cc(N2CCCC2)ccc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C29H30N2O5/c1-35-27-17-20(31-14-6-7-15-31)13-12-19(27)16-26(28(32)33)30-29(34)36-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-13,17,25-26H,6-7,14-16,18H2,1H3,(H,30,34)(H,32,33)
InChIKeyKPTOCOPIDDEXKN-UHFFFAOYSA-N
XLogP4.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
CID 170882781
3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881858
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881208
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882869
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882879
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451437
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid (CID 170882731) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid is COc1cc(N2CCCC2)ccc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid?
The InChIKey is KPTOCOPIDDEXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-35-27-17-20(31-14-6-7-15-31)13-12-19(27)16-26(28(32)33)30-29(34)36-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-13,17,25-26H,6-7,14-16,18H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid has a molecular weight of 486.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 170882731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).