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

C24H37FN2O6 — CID 155189018

IUPACmethyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate
SMILESCOC(=O)CCCCc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C24H37FN2O6/c1-16(20(12-13-21(26)28)27-23(30)33-24(2,3)4)32-15-18-11-10-17(14-19(18)25)8-6-7-9-22(29)31-5/h10-11,14,16,20H,6-9,12-13,15H2,1-5H3,(H2,26,28)(H,27,30)/t16-,20+/m1/s1
InChIKeyXARGGRXQJBVLMK-UZLBHIALSA-N
MW468.57 g/mol
LogP3.78
Rot. Bonds13

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

methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate (PubChem CID 155189018) has the molecular formula C24H37FN2O6 and a molecular weight of 468.57 g/mol. Its IUPAC name is methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate
PubChem CID155189018
Molecular FormulaC24H37FN2O6
Molecular Weight468.57 g/mol
Exact Mass468.26
IUPAC Namemethyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate
SMILESCOC(=O)CCCCc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C24H37FN2O6/c1-16(20(12-13-21(26)28)27-23(30)33-24(2,3)4)32-15-18-11-10-17(14-19(18)25)8-6-7-9-22(29)31-5/h10-11,14,16,20H,6-9,12-13,15H2,1-5H3,(H2,26,28)(H,27,30)/t16-,20+/m1/s1
InChIKeyXARGGRXQJBVLMK-UZLBHIALSA-N
XLogP3.78
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate with MolForge

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Related Compounds

(Cyclohexylcarbamoyl)[4-(trifluoromethyl)phenyl]methyl acetate
CID 3230486
Boc-L-Lys(Z)-OMe
CID 11132998
N6-[(Phenylmethoxy)carbonyl]-L-lysine 1,1-dimethylethyl ester
CID 1581102
methyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)dodecanoate
CID 71100496
Glycine, N-((phenylmethoxy)carbonyl)-, 2-((1-oxodecyl)amino)-1-(((1-oxodecyl)amino)methyl)ethyl ester
CID 3071721
Glycine, N-((phenylmethoxy)carbonyl)-, 2-((1-oxohexadecyl)amino)-1-(((1-oxohexadecyl)amino)methyl)ethyl ester
CID 3071722
(S)-tert-butyl 2-amino-6-(((benzyloxy)carbonyl)amino)hexanoate hydrochloride
CID 13536460
2-(4-((2-(Tert-butoxycarbonyl)-3-phenylpropanoyloxy)methyl)phenyl)acetic acid
CID 3815520
(S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(4-((S)-2-bromo-1-(trifluoromethoxy)-ethyl)phenyl) propanoate
CID 123131825
Boc-Lys(Cbz)-Leu(4-F)-OtBu
CID 135029418
[4-[3-fluoro-1-(2-fluoroacetyl)oxypropyl]phenyl]methyl (2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177853358
2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 2817625

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]-3-fluorophenyl]pentanoate?
The IUPAC name of methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate (CID 155189018) is methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate.
What is the SMILES notation for methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate?
The canonical SMILES for methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate is COC(=O)CCCCc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate?
The InChIKey is XARGGRXQJBVLMK-UZLBHIALSA-N. The full InChI is InChI=1S/C24H37FN2O6/c1-16(20(12-13-21(26)28)27-23(30)33-24(2,3)4)32-15-18-11-10-17(14-19(18)25)8-6-7-9-22(29)31-5/h10-11,14,16,20H,6-9,12-13,15H2,1-5H3,(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]-3-fluorophenyl]pentanoate?
methyl 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoate has a molecular weight of 468.57 g/mol, XLogP of 3.78, 13 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]-3-fluorophenyl]pentanoate is sourced from PubChem (CID 155189018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).