4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid

C13H15ClF2N2O4 — CID 122004669

IUPAC4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H15ClF2N2O4/c14-9-3-4-10(22-12(15)16)8(6-9)7-18-13(21)17-5-1-2-11(19)20/h3-4,6,12H,1-2,5,7H2,(H,19,20)(H2,17,18,21)
InChIKeyZKARQCBKXKMOBO-UHFFFAOYSA-N
MW336.72 g/mol
LogP2.61
Rot. Bonds8

About 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid

4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid (PubChem CID 122004669) has the molecular formula C13H15ClF2N2O4 and a molecular weight of 336.72 g/mol. Its IUPAC name is 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid
PubChem CID122004669
Molecular FormulaC13H15ClF2N2O4
Molecular Weight336.72 g/mol
Exact Mass336.07
IUPAC Name4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H15ClF2N2O4/c14-9-3-4-10(22-12(15)16)8(6-9)7-18-13(21)17-5-1-2-11(19)20/h3-4,6,12H,1-2,5,7H2,(H,19,20)(H2,17,18,21)
InChIKeyZKARQCBKXKMOBO-UHFFFAOYSA-N
XLogP2.61
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
CID 122006058
3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid
CID 122006016
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 71868680
(2R)-2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 119340956
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122092297
2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120991501
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
3-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-phenylpropanamide
CID 119813958
5-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302833

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid (CID 122004669) is 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid?
The InChIKey is ZKARQCBKXKMOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O4/c14-9-3-4-10(22-12(15)16)8(6-9)7-18-13(21)17-5-1-2-11(19)20/h3-4,6,12H,1-2,5,7H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid?
4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid has a molecular weight of 336.72 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122004669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).