6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide

C19H28FN3O4 — CID 170207701

IUPAC6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide
SMILESCc1ccc(OC[C@H](CCC(N)=O)NC=O)c(F)c1CCCCCC(N)=O
InChIInChI=1S/C19H28FN3O4/c1-13-7-9-16(27-11-14(23-12-24)8-10-18(22)26)19(20)15(13)5-3-2-4-6-17(21)25/h7,9,12,14H,2-6,8,10-11H2,1H3,(H2,21,25)(H2,22,26)(H,23,24)/t14-/m0/s1
InChIKeySFBBGIJTROXDLF-AWEZNQCLSA-N
MW381.45 g/mol
LogP1.48
Rot. Bonds14

About 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide

6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide (PubChem CID 170207701) has the molecular formula C19H28FN3O4 and a molecular weight of 381.45 g/mol. Its IUPAC name is 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide.

Molecular Properties

Compound Name6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide
PubChem CID170207701
Molecular FormulaC19H28FN3O4
Molecular Weight381.45 g/mol
Exact Mass381.21
IUPAC Name6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide
SMILESCc1ccc(OC[C@H](CCC(N)=O)NC=O)c(F)c1CCCCCC(N)=O
InChIInChI=1S/C19H28FN3O4/c1-13-7-9-16(27-11-14(23-12-24)8-10-18(22)26)19(20)15(13)5-3-2-4-6-17(21)25/h7,9,12,14H,2-6,8,10-11H2,1H3,(H2,21,25)(H2,22,26)(H,23,24)/t14-/m0/s1
InChIKeySFBBGIJTROXDLF-AWEZNQCLSA-N
XLogP1.48
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(5-amino-2-formamido-5-oxopentoxy)-6-fluoro-2-methylphenyl]hexanamide
CID 155707244
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
CID 155189175
6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-5-chlorophenyl]hexanamide
CID 170208907
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
4-formamido-5-[(4-propan-2-ylphenyl)methoxy]pentanamide
CID 155188921
18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid
CID 69051285
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
CID 155189718
6-[5-(2,5-diamino-5-oxopentoxy)-2-fluorophenyl]-N-methylhexanamide
CID 155706907
[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate
CID 170209143
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
CID 167653385
(4S)-5-(3-bromo-2-fluorophenoxy)-4-methylpentanamide
CID 167539497
6-[3-[(2S)-2-acetamido-5-amino-5-oxopentoxy]-2-fluoro-5-methylphenyl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 170204188

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide?
The IUPAC name of 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide (CID 170207701) is 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide.
What is the SMILES notation for 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide?
The canonical SMILES for 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide is Cc1ccc(OC[C@H](CCC(N)=O)NC=O)c(F)c1CCCCCC(N)=O.
What is the InChIKey of 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide?
The InChIKey is SFBBGIJTROXDLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28FN3O4/c1-13-7-9-16(27-11-14(23-12-24)8-10-18(22)26)19(20)15(13)5-3-2-4-6-17(21)25/h7,9,12,14H,2-6,8,10-11H2,1H3,(H2,21,25)(H2,22,26)(H,23,24)/t14-/m0/s1.
What are the key properties of 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide?
6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide has a molecular weight of 381.45 g/mol, XLogP of 1.48, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide is sourced from PubChem (CID 170207701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).