[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate

C18H19FN2O5 — CID 8738131

IUPAC[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c2ccco2)cc1F
InChIInChI=1S/C18H19FN2O5/c1-10-6-7-13(9-14(10)19)21-16(22)12(3)26-18(24)11(2)20-17(23)15-5-4-8-25-15/h4-9,11-12H,1-3H3,(H,20,23)(H,21,22)/t11-,12-/m0/s1
InChIKeyPZBKJDJFHMLCHM-RYUDHWBXSA-N
MW362.36 g/mol
LogP2.42
Rot. Bonds6

About [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate (PubChem CID 8738131) has the molecular formula C18H19FN2O5 and a molecular weight of 362.36 g/mol. Its IUPAC name is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
PubChem CID8738131
Molecular FormulaC18H19FN2O5
Molecular Weight362.36 g/mol
Exact Mass362.13
IUPAC Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c2ccco2)cc1F
InChIInChI=1S/C18H19FN2O5/c1-10-6-7-13(9-14(10)19)21-16(22)12(3)26-18(24)11(2)20-17(23)15-5-4-8-25-15/h4-9,11-12H,1-3H3,(H,20,23)(H,21,22)/t11-,12-/m0/s1
InChIKeyPZBKJDJFHMLCHM-RYUDHWBXSA-N
XLogP2.42
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738110
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958075
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738121
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 39968538
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2459579
N-[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 2534154
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578883
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578880
[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 18228340
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566259
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566217
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55935070

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate (CID 8738131) is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c2ccco2)cc1F.
What is the InChIKey of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is PZBKJDJFHMLCHM-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19FN2O5/c1-10-6-7-13(9-14(10)19)21-16(22)12(3)26-18(24)11(2)20-17(23)15-5-4-8-25-15/h4-9,11-12H,1-3H3,(H,20,23)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate?
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 362.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 8738131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).