2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid

C15H19ClFNO4 — CID 120688920

IUPAC2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid
SMILESCC(C)OCCCC(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFNO4/c1-9(2)22-7-3-4-13(19)18-14(15(20)21)10-5-6-11(16)12(17)8-10/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGTNORLVOKFGZRM-UHFFFAOYSA-N
MW331.77 g/mol
LogP2.93
Rot. Bonds8

About 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid

2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid (PubChem CID 120688920) has the molecular formula C15H19ClFNO4 and a molecular weight of 331.77 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid
PubChem CID120688920
Molecular FormulaC15H19ClFNO4
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid
SMILESCC(C)OCCCC(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFNO4/c1-9(2)22-7-3-4-13(19)18-14(15(20)21)10-5-6-11(16)12(17)8-10/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGTNORLVOKFGZRM-UHFFFAOYSA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid
CID 120688583
2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid
CID 68691787
2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid
CID 120606652
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-phenylacetic acid
CID 83058705
2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982
4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55502602
methyl 2-(4-chloro-3-fluorophenyl)-2-(2-methoxyethylamino)acetate
CID 62540494
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid
CID 120533542
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790503

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid (CID 120688920) is 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid is CC(C)OCCCC(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid?
The InChIKey is GTNORLVOKFGZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO4/c1-9(2)22-7-3-4-13(19)18-14(15(20)21)10-5-6-11(16)12(17)8-10/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid?
2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid has a molecular weight of 331.77 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid is sourced from PubChem (CID 120688920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).