3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid

C19H27FN4O5 — CID 59903713

IUPAC3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid
SMILESCCOC(=O)N1CCN(c2ccc(C(CNCNC(C)=O)C(=O)O)cc2F)CC1
InChIInChI=1S/C19H27FN4O5/c1-3-29-19(28)24-8-6-23(7-9-24)17-5-4-14(10-16(17)20)15(18(26)27)11-21-12-22-13(2)25/h4-5,10,15,21H,3,6-9,11-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyHFKXHSMYOMZMOT-UHFFFAOYSA-N
MW410.45 g/mol
LogP0.96
Rot. Bonds8

About 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid

3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid (PubChem CID 59903713) has the molecular formula C19H27FN4O5 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid
PubChem CID59903713
Molecular FormulaC19H27FN4O5
Molecular Weight410.45 g/mol
Exact Mass410.20
IUPAC Name3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid
SMILESCCOC(=O)N1CCN(c2ccc(C(CNCNC(C)=O)C(=O)O)cc2F)CC1
InChIInChI=1S/C19H27FN4O5/c1-3-29-19(28)24-8-6-23(7-9-24)17-5-4-14(10-16(17)20)15(18(26)27)11-21-12-22-13(2)25/h4-5,10,15,21H,3,6-9,11-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyHFKXHSMYOMZMOT-UHFFFAOYSA-N
XLogP0.96
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-piperidin-2-yl]-acetic acid
CID 9828131
Ethyl 2-(4-{[(1-acetylpiperidin-4-YL)(propan-2-YL)carbamoyl]amino}phenyl)acetate
CID 16016747
[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-piperidin-2-yl]-phenyl-acetic acid
CID 10188879
Ethyl 6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-\ 4-(trifluoromethyl)hexahydropyrimidine-5-carboxylate
CID 1230156
Ethyl 4-[4-(dimethylamino)phenyl]-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate
CID 3633143
2-[4-[4-(2,4-Difluorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-hexahydropyrimidin-1-yl]phenyl]acetic acid
CID 129903378
N-[[4-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
CID 10293828
N-[[4-[3-fluoro-4-[4-(3-oxobutanoyl)piperazin-1-yl]phenyl]-5-oxo-1,2-oxazol-2-yl]methyl]acetamide
CID 10295493
Tert-butyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 18466553
2-(4-{4-[(t-Butyl)Oxycarbonyl]Piperazinyl}-3-Fluorophenyl)Acetic Acid
CID 18466562
2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 20696341
Methyl 5-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-4-yl]pentanoate
CID 22075257

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid (CID 59903713) is 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid is CCOC(=O)N1CCN(c2ccc(C(CNCNC(C)=O)C(=O)O)cc2F)CC1.
What is the InChIKey of 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid?
The InChIKey is HFKXHSMYOMZMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O5/c1-3-29-19(28)24-8-6-23(7-9-24)17-5-4-14(10-16(17)20)15(18(26)27)11-21-12-22-13(2)25/h4-5,10,15,21H,3,6-9,11-12H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid?
3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid has a molecular weight of 410.45 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethylamino)-2-[4-(4-ethoxycarbonylpiperazin-1-yl)-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 59903713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).