[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H29ClFNO4 — CID 135199490

IUPAC[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)[C@@H](c1c(F)cccc1Cl)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29ClFNO4/c1-11(2)16(17-14(21)9-8-10-15(17)22)13(4)26-18(24)12(3)23-19(25)27-20(5,6)7/h8-13,16H,1-7H3,(H,23,25)/t12-,13-,16+/m0/s1
InChIKeyMABAEAOHHNMWSQ-HEHGZKQESA-N
MW401.91 g/mol
LogP5.06
Rot. Bonds6

About [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135199490) has the molecular formula C20H29ClFNO4 and a molecular weight of 401.91 g/mol. Its IUPAC name is [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135199490
Molecular FormulaC20H29ClFNO4
Molecular Weight401.91 g/mol
Exact Mass401.18
IUPAC Name[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)[C@@H](c1c(F)cccc1Cl)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29ClFNO4/c1-11(2)16(17-14(21)9-8-10-15(17)22)13(4)26-18(24)12(3)23-19(25)27-20(5,6)7/h8-13,16H,1-7H3,(H,23,25)/t12-,13-,16+/m0/s1
InChIKeyMABAEAOHHNMWSQ-HEHGZKQESA-N
XLogP5.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199505
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444922
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857
tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135199490) is [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)[C@@H](c1c(F)cccc1Cl)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MABAEAOHHNMWSQ-HEHGZKQESA-N. The full InChI is InChI=1S/C20H29ClFNO4/c1-11(2)16(17-14(21)9-8-10-15(17)22)13(4)26-18(24)12(3)23-19(25)27-20(5,6)7/h8-13,16H,1-7H3,(H,23,25)/t12-,13-,16+/m0/s1.
What are the key properties of [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 401.91 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135199490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).