methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate

C23H33FN2O5 — CID 42640662

IUPACmethyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C/C=C(\F)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H33FN2O5/c1-15(2)20(21(28)30-6)26-19(27)13-12-17(24)18(14-16-10-8-7-9-11-16)25-22(29)31-23(3,4)5/h7-12,15,18,20H,13-14H2,1-6H3,(H,25,29)(H,26,27)/b17-12-/t18-,20-/m0/s1
InChIKeyOCKLLYLJCRVQTQ-LEBMKIOXSA-N
MW436.52 g/mol
LogP3.68
Rot. Bonds9

About methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate (PubChem CID 42640662) has the molecular formula C23H33FN2O5 and a molecular weight of 436.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate
PubChem CID42640662
Molecular FormulaC23H33FN2O5
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC Namemethyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C/C=C(\F)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H33FN2O5/c1-15(2)20(21(28)30-6)26-19(27)13-12-17(24)18(14-16-10-8-7-9-11-16)25-22(29)31-23(3,4)5/h7-12,15,18,20H,13-14H2,1-6H3,(H,25,29)(H,26,27)/b17-12-/t18-,20-/m0/s1
InChIKeyOCKLLYLJCRVQTQ-LEBMKIOXSA-N
XLogP3.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
ethyl 2-[[(E)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]acetate
CID 101468315
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
CID 101023082
methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
CID 16680416
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
CID 10863659
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylprop-2-enoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 134826483
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate (CID 42640662) is methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C/C=C(\F)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate?
The InChIKey is OCKLLYLJCRVQTQ-LEBMKIOXSA-N. The full InChI is InChI=1S/C23H33FN2O5/c1-15(2)20(21(28)30-6)26-19(27)13-12-17(24)18(14-16-10-8-7-9-11-16)25-22(29)31-23(3,4)5/h7-12,15,18,20H,13-14H2,1-6H3,(H,25,29)(H,26,27)/b17-12-/t18-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate has a molecular weight of 436.52 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42640662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).