methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate

C16H22F2N2O3 — CID 70159557

IUPACmethyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate
SMILESCCCCC(NC(=O)C(C)Nc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C16H22F2N2O3/c1-4-5-6-14(16(22)23-3)20-15(21)10(2)19-13-8-11(17)7-12(18)9-13/h7-10,14,19H,4-6H2,1-3H3,(H,20,21)
InChIKeyGKOICVPABOQQSY-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.61
Rot. Bonds8

About methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate

methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate (PubChem CID 70159557) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate
PubChem CID70159557
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Namemethyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate
SMILESCCCCC(NC(=O)C(C)Nc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C16H22F2N2O3/c1-4-5-6-14(16(22)23-3)20-15(21)10(2)19-13-8-11(17)7-12(18)9-13/h7-10,14,19H,4-6H2,1-3H3,(H,20,21)
InChIKeyGKOICVPABOQQSY-UHFFFAOYSA-N
XLogP2.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(quinolin-3-ylamino)propanoylamino]hexanoate
CID 70160275
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
methyl 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
(2S)-2-(3,5-dichloroanilino)-N-hexan-2-ylpropanamide;methanamine
CID 172781783
methyl 2-(2,5-difluoroanilino)hexanoate
CID 103232812
methyl 2-(3,5-difluoroanilino)non-8-enoate
CID 66915358
methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate
CID 67579943
2-(3-fluoro-5-methylanilino)-N-propylpropanamide
CID 79055254
(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 70160149
methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
2-(3-chloro-5-fluoroanilino)-N-propan-2-ylpropanamide
CID 107365072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate?
The IUPAC name of methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate (CID 70159557) is methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate.
What is the SMILES notation for methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate?
The canonical SMILES for methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate is CCCCC(NC(=O)C(C)Nc1cc(F)cc(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate?
The InChIKey is GKOICVPABOQQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-4-5-6-14(16(22)23-3)20-15(21)10(2)19-13-8-11(17)7-12(18)9-13/h7-10,14,19H,4-6H2,1-3H3,(H,20,21).
What are the key properties of methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate?
methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate has a molecular weight of 328.36 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate is sourced from PubChem (CID 70159557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).