3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid

C14H18ClFN2O3 — CID 122009561

IUPAC3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
SMILESCC(C)C(NC(=O)NCCC(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H18ClFN2O3/c1-8(2)13(10-4-3-9(15)7-11(10)16)18-14(21)17-6-5-12(19)20/h3-4,7-8,13H,5-6H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyYYWQNZJLLDAZGK-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.95
Rot. Bonds6

About 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid

3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid (PubChem CID 122009561) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
PubChem CID122009561
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
SMILESCC(C)C(NC(=O)NCCC(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H18ClFN2O3/c1-8(2)13(10-4-3-9(15)7-11(10)16)18-14(21)17-6-5-12(19)20/h3-4,7-8,13H,5-6H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyYYWQNZJLLDAZGK-UHFFFAOYSA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
CID 99784125
2-acetamido-N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]acetamide
CID 75501534
methyl N-[2-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 75476390
3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide
CID 99853452
4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122002394
N-[2-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]ethyl]-2-methylpropanamide
CID 46486322
1-[1-(2,4-difluorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
CID 75522387
(2R)-2-[[(1S)-1-(2,4-difluorophenyl)-2-methylpropyl]carbamoylamino]-N-(2-fluoroethyl)propanamide
CID 124854398
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 124568534

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid (CID 122009561) is 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid is CC(C)C(NC(=O)NCCC(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid?
The InChIKey is YYWQNZJLLDAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-8(2)13(10-4-3-9(15)7-11(10)16)18-14(21)17-6-5-12(19)20/h3-4,7-8,13H,5-6H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid?
3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid has a molecular weight of 316.76 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122009561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).