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

C18H17N3O5 — CID 7909111

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
SMILESC[C@H](OC(=O)CCNC(=O)c1ccco1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O5/c1-12(17(23)21-14-6-4-13(11-19)5-7-14)26-16(22)8-9-20-18(24)15-3-2-10-25-15/h2-7,10,12H,8-9H2,1H3,(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyULYKXVFQUFDYCN-LBPRGKRZSA-N
MW355.35 g/mol
LogP1.84
Rot. Bonds7

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate (PubChem CID 7909111) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
PubChem CID7909111
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
SMILESC[C@H](OC(=O)CCNC(=O)c1ccco1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O5/c1-12(17(23)21-14-6-4-13(11-19)5-7-14)26-16(22)8-9-20-18(24)15-3-2-10-25-15/h2-7,10,12H,8-9H2,1H3,(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyULYKXVFQUFDYCN-LBPRGKRZSA-N
XLogP1.84
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7908958
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 46811128
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7908953
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827276
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791748
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879966
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7909110
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
CID 52532702
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 154763430

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate (CID 7909111) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate is C[C@H](OC(=O)CCNC(=O)c1ccco1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The InChIKey is ULYKXVFQUFDYCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12(17(23)21-14-6-4-13(11-19)5-7-14)26-16(22)8-9-20-18(24)15-3-2-10-25-15/h2-7,10,12H,8-9H2,1H3,(H,20,24)(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate has a molecular weight of 355.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 7909111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).