methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate

C23H30FN3O6 — CID 155189035

IUPACmethyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cc(F)cc(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H30FN3O6/c1-23(2,3)33-22(31)27-18(10-11-19(25)28)21(30)26-17-13-15(12-16(24)14-17)8-6-5-7-9-20(29)32-4/h12-14,18H,5,7,9-11H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyWHSWWTOYZNEIKS-SFHVURJKSA-N
MW463.51 g/mol
LogP2.62
Rot. Bonds9

About methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate

methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate (PubChem CID 155189035) has the molecular formula C23H30FN3O6 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
PubChem CID155189035
Molecular FormulaC23H30FN3O6
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Namemethyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cc(F)cc(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H30FN3O6/c1-23(2,3)33-22(31)27-18(10-11-19(25)28)21(30)26-17-13-15(12-16(24)14-17)8-6-5-7-9-20(29)32-4/h12-14,18H,5,7,9-11H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)/t18-/m0/s1
InChIKeyWHSWWTOYZNEIKS-SFHVURJKSA-N
XLogP2.62
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate
CID 155706727
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
CID 155189410
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
CID 155189718
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
methyl 6-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]hex-5-ynoate
CID 59615928

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate (CID 155189035) is methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate is COC(=O)CCCC#Cc1cc(F)cc(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate?
The InChIKey is WHSWWTOYZNEIKS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30FN3O6/c1-23(2,3)33-22(31)27-18(10-11-19(25)28)21(30)26-17-13-15(12-16(24)14-17)8-6-5-7-9-20(29)32-4/h12-14,18H,5,7,9-11H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)/t18-/m0/s1.
What are the key properties of methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate?
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate has a molecular weight of 463.51 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate is sourced from PubChem (CID 155189035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).