3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid

C19H27FN2O4 — CID 120532640

IUPAC3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1ccc(NC(=O)CC(C)C)c(F)c1
InChIInChI=1S/C19H27FN2O4/c1-5-19(6-2,11-17(24)25)22-18(26)13-7-8-15(14(20)10-13)21-16(23)9-12(3)4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyKIWIQAWWBBCFSZ-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.57
Rot. Bonds9

About 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid

3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid (PubChem CID 120532640) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
PubChem CID120532640
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1ccc(NC(=O)CC(C)C)c(F)c1
InChIInChI=1S/C19H27FN2O4/c1-5-19(6-2,11-17(24)25)22-18(26)13-7-8-15(14(20)10-13)21-16(23)9-12(3)4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyKIWIQAWWBBCFSZ-UHFFFAOYSA-N
XLogP3.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119605802
3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid
CID 120532577
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
N-[(2S)-1-aminopropan-2-yl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 120506377
2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526677
(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
CID 119367801
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
CID 120531535
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
N-[2-(aminomethyl)cyclopentyl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119600964

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid?
The IUPAC name of 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid (CID 120532640) is 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid?
The canonical SMILES for 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid is CCC(CC)(CC(=O)O)NC(=O)c1ccc(NC(=O)CC(C)C)c(F)c1.
What is the InChIKey of 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid?
The InChIKey is KIWIQAWWBBCFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-5-19(6-2,11-17(24)25)22-18(26)13-7-8-15(14(20)10-13)21-16(23)9-12(3)4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid?
3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid has a molecular weight of 366.43 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 120532640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).