methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate

C22H28FNO6 — CID 146165392

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate
SMILESCOC(=O)[C@H](CC#Cc1ccc(F)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28FNO6/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)17(18(25)28-7)10-8-9-15-11-13-16(23)14-12-15/h11-14,17H,10H2,1-7H3/t17-/m0/s1
InChIKeyFDARHBLRVKSTEM-KRWDZBQOSA-N
MW421.47 g/mol
LogP4.28
Rot. Bonds3

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate (PubChem CID 146165392) has the molecular formula C22H28FNO6 and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate
PubChem CID146165392
Molecular FormulaC22H28FNO6
Molecular Weight421.47 g/mol
Exact Mass421.19
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate
SMILESCOC(=O)[C@H](CC#Cc1ccc(F)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28FNO6/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)17(18(25)28-7)10-8-9-15-11-13-16(23)14-12-15/h11-14,17H,10H2,1-7H3/t17-/m0/s1
InChIKeyFDARHBLRVKSTEM-KRWDZBQOSA-N
XLogP4.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
CID 138963423
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 72302464
Methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate
CID 86800113
1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 59166746
1-O-tert-butyl 2-O-methyl (2S)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 67555574
1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 68540028
1-O-tert-butyl 2-O-methyl (2S)-4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate
CID 89719784
1-O-tert-butyl 2-O-methyl (2S)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-1,2-dicarboxylate
CID 89719810
1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate
CID 123621777
Boc-N(MeOMe)Phe(4-F)-OtBu
CID 139916700

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate (CID 146165392) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate is COC(=O)[C@H](CC#Cc1ccc(F)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate?
The InChIKey is FDARHBLRVKSTEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28FNO6/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)17(18(25)28-7)10-8-9-15-11-13-16(23)14-12-15/h11-14,17H,10H2,1-7H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate has a molecular weight of 421.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate is sourced from PubChem (CID 146165392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).