methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate

C13H16F2N2O3 — CID 107568719

IUPACmethyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
SMILESCCC[C@H](N)C(=O)Nc1cc(C(=O)OC)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-3-4-10(16)12(18)17-11-5-7(13(19)20-2)8(14)6-9(11)15/h5-6,10H,3-4,16H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyJTOOJNBZVOJHGX-JTQLQIEISA-N
MW286.28 g/mol
LogP1.82
Rot. Bonds5

About methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate

methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate (PubChem CID 107568719) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
PubChem CID107568719
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
SMILESCCC[C@H](N)C(=O)Nc1cc(C(=O)OC)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-3-4-10(16)12(18)17-11-5-7(13(19)20-2)8(14)6-9(11)15/h5-6,10H,3-4,16H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyJTOOJNBZVOJHGX-JTQLQIEISA-N
XLogP1.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
CID 65225371
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
2-amino-N-(2,4-difluoro-5-nitrophenyl)pentanamide
CID 43709921
2-amino-N-(2-fluoro-4-methylphenyl)pentanamide
CID 43650206
(2R)-2-amino-N-(2-fluoro-4-methylphenyl)pentanamide
CID 93255538
(2S)-2-amino-N-(2,3,5-trifluorophenyl)pentanamide
CID 94872912
methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate
CID 81070163
3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
CID 64897236
2-amino-N-(3,5-difluoro-4-methoxyphenyl)pentanamide
CID 119290626
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate (CID 107568719) is methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate is CCC[C@H](N)C(=O)Nc1cc(C(=O)OC)c(F)cc1F.
What is the InChIKey of methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate?
The InChIKey is JTOOJNBZVOJHGX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-4-10(16)12(18)17-11-5-7(13(19)20-2)8(14)6-9(11)15/h5-6,10H,3-4,16H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate?
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate has a molecular weight of 286.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 107568719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).