methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate

C21H31FN2O5 — CID 166530077

IUPACmethyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O5/c1-13(2)11-17(19(26)28-6)23-18(25)16(24-20(27)29-21(3,4)5)12-14-7-9-15(22)10-8-14/h7-10,13,16-17H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t16-,17-/m0/s1
InChIKeyIHVPFGNETMRIFU-IRXDYDNUSA-N
MW410.49 g/mol
LogP2.97
Rot. Bonds8

About methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate (PubChem CID 166530077) has the molecular formula C21H31FN2O5 and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
PubChem CID166530077
Molecular FormulaC21H31FN2O5
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Namemethyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O5/c1-13(2)11-17(19(26)28-6)23-18(25)16(24-20(27)29-21(3,4)5)12-14-7-9-15(22)10-8-14/h7-10,13,16-17H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t16-,17-/m0/s1
InChIKeyIHVPFGNETMRIFU-IRXDYDNUSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate (CID 166530077) is methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate?
The InChIKey is IHVPFGNETMRIFU-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31FN2O5/c1-13(2)11-17(19(26)28-6)23-18(25)16(24-20(27)29-21(3,4)5)12-14-7-9-15(22)10-8-14/h7-10,13,16-17H,11-12H2,1-6H3,(H,23,25)(H,24,27)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate 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)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 166530077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).