[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate

C18H24FN3O5 — CID 170209143

IUPAC[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate
SMILESNC(=O)CCCCc1ccc(COC(=O)[C@H](CCC(N)=O)NC=O)c(F)c1
InChIInChI=1S/C18H24FN3O5/c19-14-9-12(3-1-2-4-16(20)24)5-6-13(14)10-27-18(26)15(22-11-23)7-8-17(21)25/h5-6,9,11,15H,1-4,7-8,10H2,(H2,20,24)(H2,21,25)(H,22,23)/t15-/m0/s1
InChIKeyQQZKUNRYXITYQN-HNNXBMFYSA-N
MW381.40 g/mol
LogP0.45
Rot. Bonds13

About [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate

[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate (PubChem CID 170209143) has the molecular formula C18H24FN3O5 and a molecular weight of 381.40 g/mol. Its IUPAC name is [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate.

Molecular Properties

Compound Name[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate
PubChem CID170209143
Molecular FormulaC18H24FN3O5
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate
SMILESNC(=O)CCCCc1ccc(COC(=O)[C@H](CCC(N)=O)NC=O)c(F)c1
InChIInChI=1S/C18H24FN3O5/c19-14-9-12(3-1-2-4-16(20)24)5-6-13(14)10-27-18(26)15(22-11-23)7-8-17(21)25/h5-6,9,11,15H,1-4,7-8,10H2,(H2,20,24)(H2,21,25)(H,22,23)/t15-/m0/s1
InChIKeyQQZKUNRYXITYQN-HNNXBMFYSA-N
XLogP0.45
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
5-(3,4-difluorophenyl)pentanehydrazide
CID 116843725
(2S)-5-amino-2-formamido-5-oxopentanoic acid
CID 2054353
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide
CID 170207701
(5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol
CID 155706975
11-(4-fluorophenyl)undecanamide
CID 144640590
5-(3,4-difluorophenyl)-N'-methylpentanehydrazide
CID 116846626
6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-5-chlorophenyl]hexanamide
CID 170208907
(4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide
CID 170200819
5-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pentanamide
CID 67117853
(2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 170916547

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate?
The IUPAC name of [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate (CID 170209143) is [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate.
What is the SMILES notation for [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate?
The canonical SMILES for [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate is NC(=O)CCCCc1ccc(COC(=O)[C@H](CCC(N)=O)NC=O)c(F)c1.
What is the InChIKey of [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate?
The InChIKey is QQZKUNRYXITYQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24FN3O5/c19-14-9-12(3-1-2-4-16(20)24)5-6-13(14)10-27-18(26)15(22-11-23)7-8-17(21)25/h5-6,9,11,15H,1-4,7-8,10H2,(H2,20,24)(H2,21,25)(H,22,23)/t15-/m0/s1.
What are the key properties of [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate?
[4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate has a molecular weight of 381.40 g/mol, XLogP of 0.45, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-5-oxopentyl)-2-fluorophenyl]methyl (2S)-5-amino-2-formamido-5-oxopentanoate is sourced from PubChem (CID 170209143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).