methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate

C17H24ClNO4 — CID 167550365

IUPACmethyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
SMILESCOC(=O)CCCc1cccc(OC[C@@H](C)CCC(N)=O)c1Cl
InChIInChI=1S/C17H24ClNO4/c1-12(9-10-15(19)20)11-23-14-7-3-5-13(17(14)18)6-4-8-16(21)22-2/h3,5,7,12H,4,6,8-11H2,1-2H3,(H2,19,20)/t12-/m0/s1
InChIKeyCIAKSDZEBWKBGB-LBPRGKRZSA-N
MW341.84 g/mol
LogP3.12
Rot. Bonds10

About methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate

methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate (PubChem CID 167550365) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
PubChem CID167550365
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Namemethyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
SMILESCOC(=O)CCCc1cccc(OC[C@@H](C)CCC(N)=O)c1Cl
InChIInChI=1S/C17H24ClNO4/c1-12(9-10-15(19)20)11-23-14-7-3-5-13(17(14)18)6-4-8-16(21)22-2/h3,5,7,12H,4,6,8-11H2,1-2H3,(H2,19,20)/t12-/m0/s1
InChIKeyCIAKSDZEBWKBGB-LBPRGKRZSA-N
XLogP3.12
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-[2-chloro-3-[5-(methylamino)-5-oxopentyl]phenoxy]pentanamide
CID 155706657
7-[2-chloro-3-(2-methylpropoxy)phenyl]heptan-2-one
CID 155188411
(4S)-5-(3-bromo-2-fluorophenoxy)-4-methylpentanamide
CID 167539497
4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid
CID 175390800
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate
CID 167657484
N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide
CID 155706863
3-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]propyl 4-methylbenzenesulfonate
CID 166748027
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
CID 167653385
(4S)-5-(3-bromophenoxy)-4-methylpentanamide
CID 167563643
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid
CID 167638435
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate?
The IUPAC name of methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate (CID 167550365) is methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate.
What is the SMILES notation for methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate?
The canonical SMILES for methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate is COC(=O)CCCc1cccc(OC[C@@H](C)CCC(N)=O)c1Cl.
What is the InChIKey of methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate?
The InChIKey is CIAKSDZEBWKBGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-12(9-10-15(19)20)11-23-14-7-3-5-13(17(14)18)6-4-8-16(21)22-2/h3,5,7,12H,4,6,8-11H2,1-2H3,(H2,19,20)/t12-/m0/s1.
What are the key properties of methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate?
methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate has a molecular weight of 341.84 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate is sourced from PubChem (CID 167550365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).