4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C20H30FN3O6 — CID 170156912

IUPAC4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(F)c1NCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H30FN3O6/c1-19(2,3)29-17(27)23-13-9-7-8-12(21)15(13)22-11-10-14(16(25)26)24-18(28)30-20(4,5)6/h7-9,14,22H,10-11H2,1-6H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyJXQMNFYQQZLOLS-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.95
Rot. Bonds7

About 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 170156912) has the molecular formula C20H30FN3O6 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID170156912
Molecular FormulaC20H30FN3O6
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(F)c1NCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H30FN3O6/c1-19(2,3)29-17(27)23-13-9-7-8-12(21)15(13)22-11-10-14(16(25)26)24-18(28)30-20(4,5)6/h7-9,14,22H,10-11H2,1-6H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyJXQMNFYQQZLOLS-UHFFFAOYSA-N
XLogP3.95
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid
CID 70257957
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
tert-butyl N-(2-chlorosulfonyl-3-fluorophenyl)carbamate
CID 130882959
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoic acid
CID 69073693

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 170156912) is 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)Nc1cccc(F)c1NCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is JXQMNFYQQZLOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O6/c1-19(2,3)29-17(27)23-13-9-7-8-12(21)15(13)22-11-10-14(16(25)26)24-18(28)30-20(4,5)6/h7-9,14,22H,10-11H2,1-6H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 427.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 170156912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).