methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C21H31FN2O5 — CID 90333017

IUPACmethyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H31FN2O5/c1-13(19(26)28-6)11-17(24-20(27)29-21(3,4)5)18(25)23-14(2)12-15-7-9-16(22)10-8-15/h7-10,13-14,17H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t13-,14?,17-/m0/s1
InChIKeyJPBZAWWCRZFXAN-PYCCJBKGSA-N
MW410.49 g/mol
LogP2.97
Rot. Bonds8

About methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 90333017) has the molecular formula C21H31FN2O5 and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID90333017
Molecular FormulaC21H31FN2O5
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Namemethyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H31FN2O5/c1-13(19(26)28-6)11-17(24-20(27)29-21(3,4)5)18(25)23-14(2)12-15-7-9-16(22)10-8-15/h7-10,13-14,17H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t13-,14?,17-/m0/s1
InChIKeyJPBZAWWCRZFXAN-PYCCJBKGSA-N
XLogP2.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate
CID 126627391
methyl N-[1-[1-(4-fluorophenyl)propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47077305
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46211901
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 146165372
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 76981965
methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 68824737
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 90333017) is methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)[C@@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is JPBZAWWCRZFXAN-PYCCJBKGSA-N. The full InChI is InChI=1S/C21H31FN2O5/c1-13(19(26)28-6)11-17(24-20(27)29-21(3,4)5)18(25)23-14(2)12-15-7-9-16(22)10-8-15/h7-10,13-14,17H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t13-,14?,17-/m0/s1.
What are the key properties of methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 410.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 90333017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).