6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid

C18H25ClFNO4 — CID 167653385

IUPAC6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
SMILESC[C@@H](CCC(N)=O)COc1cc(Cl)cc(CCCCCC(=O)O)c1F
InChIInChI=1S/C18H25ClFNO4/c1-12(7-8-16(21)22)11-25-15-10-14(19)9-13(18(15)20)5-3-2-4-6-17(23)24/h9-10,12H,2-8,11H2,1H3,(H2,21,22)(H,23,24)/t12-/m0/s1
InChIKeyQXDVJMKEUYWZCU-LBPRGKRZSA-N
MW373.85 g/mol
LogP3.95
Rot. Bonds12

About 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid

6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid (PubChem CID 167653385) has the molecular formula C18H25ClFNO4 and a molecular weight of 373.85 g/mol. Its IUPAC name is 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
PubChem CID167653385
Molecular FormulaC18H25ClFNO4
Molecular Weight373.85 g/mol
Exact Mass373.15
IUPAC Name6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
SMILESC[C@@H](CCC(N)=O)COc1cc(Cl)cc(CCCCCC(=O)O)c1F
InChIInChI=1S/C18H25ClFNO4/c1-12(7-8-16(21)22)11-25-15-10-14(19)9-13(18(15)20)5-3-2-4-6-17(23)24/h9-10,12H,2-8,11H2,1H3,(H2,21,22)(H,23,24)/t12-/m0/s1
InChIKeyQXDVJMKEUYWZCU-LBPRGKRZSA-N
XLogP3.95
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one
CID 176932042
9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid
CID 167679517
(4S)-5-(3-bromo-2-fluorophenoxy)-4-methylpentanamide
CID 167539497
methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
CID 167550365
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
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
6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide
CID 155706907
7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
CID 166117840
methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate
CID 167657484
(4S)-5-(3-bromophenoxy)-4-methylpentanamide
CID 167563643
6-[3-(5-amino-2-formamido-5-oxopentoxy)-6-fluoro-2-methylphenyl]hexanamide
CID 155707244

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid?
The IUPAC name of 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid (CID 167653385) is 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid.
What is the SMILES notation for 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid?
The canonical SMILES for 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid is C[C@@H](CCC(N)=O)COc1cc(Cl)cc(CCCCCC(=O)O)c1F.
What is the InChIKey of 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid?
The InChIKey is QXDVJMKEUYWZCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25ClFNO4/c1-12(7-8-16(21)22)11-25-15-10-14(19)9-13(18(15)20)5-3-2-4-6-17(23)24/h9-10,12H,2-8,11H2,1H3,(H2,21,22)(H,23,24)/t12-/m0/s1.
What are the key properties of 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid?
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid has a molecular weight of 373.85 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid is sourced from PubChem (CID 167653385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).