2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid

C14H18FNO5 — CID 110831498

IUPAC2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid
SMILESCc1cc(C(O)CCNC(CC(=O)O)C(=O)O)ccc1F
InChIInChI=1S/C14H18FNO5/c1-8-6-9(2-3-10(8)15)12(17)4-5-16-11(14(20)21)7-13(18)19/h2-3,6,11-12,16-17H,4-5,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyKZYJLJPFEYMIFE-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.08
Rot. Bonds8

About 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid

2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid (PubChem CID 110831498) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid
PubChem CID110831498
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid
SMILESCc1cc(C(O)CCNC(CC(=O)O)C(=O)O)ccc1F
InChIInChI=1S/C14H18FNO5/c1-8-6-9(2-3-10(8)15)12(17)4-5-16-11(14(20)21)7-13(18)19/h2-3,6,11-12,16-17H,4-5,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyKZYJLJPFEYMIFE-UHFFFAOYSA-N
XLogP1.08
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid
CID 82315016
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid
CID 115144453
N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]acetamide
CID 82113315
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964
(1R)-2-chloro-1-(4-fluoro-3-methylphenyl)ethanol
CID 93182268

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid?
The IUPAC name of 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid (CID 110831498) is 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid?
The canonical SMILES for 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid is Cc1cc(C(O)CCNC(CC(=O)O)C(=O)O)ccc1F.
What is the InChIKey of 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid?
The InChIKey is KZYJLJPFEYMIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-8-6-9(2-3-10(8)15)12(17)4-5-16-11(14(20)21)7-13(18)19/h2-3,6,11-12,16-17H,4-5,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid?
2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid has a molecular weight of 299.30 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid is sourced from PubChem (CID 110831498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).