2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid

C19H28FN3O3 — CID 129414757

IUPAC2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)C(=O)c1ccc(N2CCN(CC)CC2)c(F)c1
InChIInChI=1S/C19H28FN3O3/c1-4-14(3)23(13-18(24)25)19(26)15-6-7-17(16(20)12-15)22-10-8-21(5-2)9-11-22/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyQEJUORBDAOWAFO-AWEZNQCLSA-N
MW365.45 g/mol
LogP2.29
Rot. Bonds7

About 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid

2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid (PubChem CID 129414757) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
PubChem CID129414757
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)C(=O)c1ccc(N2CCN(CC)CC2)c(F)c1
InChIInChI=1S/C19H28FN3O3/c1-4-14(3)23(13-18(24)25)19(26)15-6-7-17(16(20)12-15)22-10-8-21(5-2)9-11-22/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyQEJUORBDAOWAFO-AWEZNQCLSA-N
XLogP2.29
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 126789713
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-methyl-N-piperidin-4-ylbenzamide;dihydrochloride
CID 119442759
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119357271
2-[butan-2-yl-[4-fluoro-3-(methanesulfonamido)benzoyl]amino]acetic acid
CID 119955015
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119598813
1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-N-methylethanamine
CID 43284384
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
(5-amino-1,3-dihydropyrazol-2-yl)-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 154775981
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
CID 119512122
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 119637053

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid (CID 129414757) is 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid is CC[C@H](C)N(CC(=O)O)C(=O)c1ccc(N2CCN(CC)CC2)c(F)c1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid?
The InChIKey is QEJUORBDAOWAFO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-4-14(3)23(13-18(24)25)19(26)15-6-7-17(16(20)12-15)22-10-8-21(5-2)9-11-22/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid?
2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid has a molecular weight of 365.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 129414757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).