4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C21H24ClFN4O6 — CID 175585724

IUPAC4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CNC(=O)Nc1ccc(Oc2ncc(Cl)cc2F)cc1)CC(=O)O
InChIInChI=1S/C21H24ClFN4O6/c1-21(2,3)33-20(31)27-14(9-17(28)29)11-25-19(30)26-13-4-6-15(7-5-13)32-18-16(23)8-12(22)10-24-18/h4-8,10,14H,9,11H2,1-3H3,(H,27,31)(H,28,29)(H2,25,26,30)
InChIKeyPVDRLFIRPAOOCQ-UHFFFAOYSA-N
MW482.90 g/mol
LogP4.16
Rot. Bonds8

About 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175585724) has the molecular formula C21H24ClFN4O6 and a molecular weight of 482.90 g/mol. Its IUPAC name is 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID175585724
Molecular FormulaC21H24ClFN4O6
Molecular Weight482.90 g/mol
Exact Mass482.14
IUPAC Name4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CNC(=O)Nc1ccc(Oc2ncc(Cl)cc2F)cc1)CC(=O)O
InChIInChI=1S/C21H24ClFN4O6/c1-21(2,3)33-20(31)27-14(9-17(28)29)11-25-19(30)26-13-4-6-15(7-5-13)32-18-16(23)8-12(22)10-24-18/h4-8,10,14H,9,11H2,1-3H3,(H,27,31)(H,28,29)(H2,25,26,30)
InChIKeyPVDRLFIRPAOOCQ-UHFFFAOYSA-N
XLogP4.16
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1,3,5-triazin-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585752
tert-butyl N-[(2S)-1-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-hydroxypropan-2-yl]carbamate
CID 166021308
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]pyrazol-1-yl]propan-2-yl]carbamate
CID 175499120
4-O-[(Z)-[amino-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methylidene]amino] 1-O-benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 166021427
methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166021402
tert-butyl N-[1-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropan-2-yl]carbamate
CID 138047939
[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate
CID 175585585
[5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175585729
4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118166569
(3R)-4-[5-[4-(4-chlorophenoxy)phenyl]-1,3,4-oxadiazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118191712
tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
CID 166021428
4-[2-[(5-carbamoyl-3-fluoro-2-pyridinyl)oxy]-5-phenylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585619

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175585724) is 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CNC(=O)Nc1ccc(Oc2ncc(Cl)cc2F)cc1)CC(=O)O.
What is the InChIKey of 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is PVDRLFIRPAOOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O6/c1-21(2,3)33-20(31)27-14(9-17(28)29)11-25-19(30)26-13-4-6-15(7-5-13)32-18-16(23)8-12(22)10-24-18/h4-8,10,14H,9,11H2,1-3H3,(H,27,31)(H,28,29)(H2,25,26,30).
What are the key properties of 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 482.90 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]carbamoylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175585724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).