methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate

C19H24ClNO4 — CID 167657484

IUPACmethyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cc(Cl)cc(OC[C@@H](C)CCC(N)=O)c1
InChIInChI=1S/C19H24ClNO4/c1-14(8-9-18(21)22)13-25-17-11-15(10-16(20)12-17)6-4-3-5-7-19(23)24-2/h10-12,14H,3,5,7-9,13H2,1-2H3,(H2,21,22)/t14-/m0/s1
InChIKeyRLXQMKHXYIQRDV-AWEZNQCLSA-N
MW365.86 g/mol
LogP3.32
Rot. Bonds9

About methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate

methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate (PubChem CID 167657484) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate
PubChem CID167657484
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Namemethyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cc(Cl)cc(OC[C@@H](C)CCC(N)=O)c1
InChIInChI=1S/C19H24ClNO4/c1-14(8-9-18(21)22)13-25-17-11-15(10-16(20)12-17)6-4-3-5-7-19(23)24-2/h10-12,14H,3,5,7-9,13H2,1-2H3,(H2,21,22)/t14-/m0/s1
InChIKeyRLXQMKHXYIQRDV-AWEZNQCLSA-N
XLogP3.32
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
CID 167550365
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate
CID 155189749
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid
CID 167638435
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
CID 155189035
1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
CID 170465946
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
CID 155189721
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
CID 167653385
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
dimethyl 4-methyltetradecanedioate
CID 87116988

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate (CID 167657484) is methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate is COC(=O)CCCC#Cc1cc(Cl)cc(OC[C@@H](C)CCC(N)=O)c1.
What is the InChIKey of methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate?
The InChIKey is RLXQMKHXYIQRDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-14(8-9-18(21)22)13-25-17-11-15(10-16(20)12-17)6-4-3-5-7-19(23)24-2/h10-12,14H,3,5,7-9,13H2,1-2H3,(H2,21,22)/t14-/m0/s1.
What are the key properties of methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate?
methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate has a molecular weight of 365.86 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate is sourced from PubChem (CID 167657484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).