3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H29ClN2O5 — CID 170882898

IUPAC3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1c(N2CCOCC2)ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1Cl
InChIInChI=1S/C29H29ClN2O5/c1-18-26(32-12-14-36-15-13-32)11-10-19(27(18)30)16-25(28(33)34)31-29(35)37-17-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-11,24-25H,12-17H2,1H3,(H,31,35)(H,33,34)
InChIKeyGOUGBHSWUABJIZ-UHFFFAOYSA-N
MW521.01 g/mol
LogP5.02
Rot. Bonds7

About 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882898) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882898
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1c(N2CCOCC2)ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1Cl
InChIInChI=1S/C29H29ClN2O5/c1-18-26(32-12-14-36-15-13-32)11-10-19(27(18)30)16-25(28(33)34)31-29(35)37-17-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-11,24-25H,12-17H2,1H3,(H,31,35)(H,33,34)
InChIKeyGOUGBHSWUABJIZ-UHFFFAOYSA-N
XLogP5.02
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-morpholin-4-ylphenyl)propanoic acid
CID 170883114
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882869
3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882897
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)propanoic acid
CID 170881985
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-morpholin-4-yl-3-pyridinyl)propanoic acid
CID 170882100
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-morpholin-4-ylhexanoic acid
CID 146584722
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666211

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882898) is 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1c(N2CCOCC2)ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1Cl.
What is the InChIKey of 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is GOUGBHSWUABJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-18-26(32-12-14-36-15-13-32)11-10-19(27(18)30)16-25(28(33)34)31-29(35)37-17-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-11,24-25H,12-17H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 521.01 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).