ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C24H29ClFNO4 — CID 147262262

IUPACethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C[C@@H](CCc1ccc(-c2cc(F)ccc2Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29ClFNO4/c1-5-30-22(28)15-19(27-23(29)31-24(2,3)4)12-8-16-6-9-17(10-7-16)20-14-18(26)11-13-21(20)25/h6-7,9-11,13-14,19H,5,8,12,15H2,1-4H3,(H,27,29)/t19-/m1/s1
InChIKeyCOUHXSXMZZGLAE-LJQANCHMSA-N
MW449.95 g/mol
LogP5.93
Rot. Bonds8

About ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 147262262) has the molecular formula C24H29ClFNO4 and a molecular weight of 449.95 g/mol. Its IUPAC name is ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID147262262
Molecular FormulaC24H29ClFNO4
Molecular Weight449.95 g/mol
Exact Mass449.18
IUPAC Nameethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C[C@@H](CCc1ccc(-c2cc(F)ccc2Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29ClFNO4/c1-5-30-22(28)15-19(27-23(29)31-24(2,3)4)12-8-16-6-9-17(10-7-16)20-14-18(26)11-13-21(20)25/h6-7,9-11,13-14,19H,5,8,12,15H2,1-4H3,(H,27,29)/t19-/m1/s1
InChIKeyCOUHXSXMZZGLAE-LJQANCHMSA-N
XLogP5.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.95
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate
CID 123638035
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118260957
ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 138688067
ethyl 2-[(2S)-1-amino-2-[4-(2-chloro-5-fluorophenyl)phenyl]cyclopropyl]acetate
CID 146851054
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 147262262) is ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)C[C@@H](CCc1ccc(-c2cc(F)ccc2Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is COUHXSXMZZGLAE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29ClFNO4/c1-5-30-22(28)15-19(27-23(29)31-24(2,3)4)12-8-16-6-9-17(10-7-16)20-14-18(26)11-13-21(20)25/h6-7,9-11,13-14,19H,5,8,12,15H2,1-4H3,(H,27,29)/t19-/m1/s1.
What are the key properties of ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 449.95 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 147262262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).