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

C16H21ClFNO4 — CID 120688583

IUPAC3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid
SMILESCC(C)OCCCC(=O)NC(CC(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClFNO4/c1-10(2)23-7-3-4-15(20)19-14(9-16(21)22)11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRTUBEMIODBENGV-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.32
Rot. Bonds9

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

3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid (PubChem CID 120688583) has the molecular formula C16H21ClFNO4 and a molecular weight of 345.80 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid
PubChem CID120688583
Molecular FormulaC16H21ClFNO4
Molecular Weight345.80 g/mol
Exact Mass345.11
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid
SMILESCC(C)OCCCC(=O)NC(CC(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClFNO4/c1-10(2)23-7-3-4-15(20)19-14(9-16(21)22)11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRTUBEMIODBENGV-UHFFFAOYSA-N
XLogP3.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid
CID 120688920
3-(4-chloro-3-fluorophenyl)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120531611
3-(4-chloro-3-fluorophenyl)-3-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 75446014
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
(3R)-3-(4-chloro-3-fluorophenyl)-3-(furan-3-carbonylamino)propanoic acid
CID 97337496
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
(3R)-3-(4-chloro-3-fluorophenyl)-3-(pyridine-3-carbonylamino)propanoic acid
CID 97259466
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
(3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124700631
3-(4-chloro-3-fluorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 120531613
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid (CID 120688583) is 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid is CC(C)OCCCC(=O)NC(CC(=O)O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid?
The InChIKey is RTUBEMIODBENGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO4/c1-10(2)23-7-3-4-15(20)19-14(9-16(21)22)11-5-6-12(17)13(18)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid?
3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid has a molecular weight of 345.80 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-(4-propan-2-yloxybutanoylamino)propanoic acid is sourced from PubChem (CID 120688583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).