methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate

C24H33FN2O6 — CID 155189438

IUPACmethyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H33FN2O6/c1-16(20(12-13-21(26)28)27-23(30)33-24(2,3)4)32-15-17-10-11-18(19(25)14-17)8-6-7-9-22(29)31-5/h10-11,14,16,20H,7,9,12-13,15H2,1-5H3,(H2,26,28)(H,27,30)/t16-,20+/m1/s1
InChIKeyMHNMDGZOKKGIMM-UZLBHIALSA-N
MW464.53 g/mol
LogP3.19
Rot. Bonds10

About methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate

methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate (PubChem CID 155189438) has the molecular formula C24H33FN2O6 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate
PubChem CID155189438
Molecular FormulaC24H33FN2O6
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Namemethyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H33FN2O6/c1-16(20(12-13-21(26)28)27-23(30)33-24(2,3)4)32-15-17-10-11-18(19(25)14-17)8-6-7-9-22(29)31-5/h10-11,14,16,20H,7,9,12-13,15H2,1-5H3,(H2,26,28)(H,27,30)/t16-,20+/m1/s1
InChIKeyMHNMDGZOKKGIMM-UZLBHIALSA-N
XLogP3.19
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate?
The IUPAC name of methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate (CID 155189438) is methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate.
What is the SMILES notation for methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate?
The canonical SMILES for methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate is COC(=O)CCC#Cc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate?
The InChIKey is MHNMDGZOKKGIMM-UZLBHIALSA-N. The full InChI is InChI=1S/C24H33FN2O6/c1-16(20(12-13-21(26)28)27-23(30)33-24(2,3)4)32-15-17-10-11-18(19(25)14-17)8-6-7-9-22(29)31-5/h10-11,14,16,20H,7,9,12-13,15H2,1-5H3,(H2,26,28)(H,27,30)/t16-,20+/m1/s1.
What are the key properties of methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate?
methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate has a molecular weight of 464.53 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-2-fluorophenyl]pent-4-ynoate is sourced from PubChem (CID 155189438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).