[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate

C21H26N2O5 — CID 7909110

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)CCNC(=O)c1ccco1
InChIInChI=1S/C21H26N2O5/c1-4-14(2)16-8-5-6-9-17(16)23-20(25)15(3)28-19(24)11-12-22-21(26)18-10-7-13-27-18/h5-10,13-15H,4,11-12H2,1-3H3,(H,22,26)(H,23,25)/t14-,15-/m0/s1
InChIKeyGVKSHIKYNXYDBR-GJZGRUSLSA-N
MW386.45 g/mol
LogP3.48
Rot. Bonds9

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate (PubChem CID 7909110) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
PubChem CID7909110
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)CCNC(=O)c1ccco1
InChIInChI=1S/C21H26N2O5/c1-4-14(2)16-8-5-6-9-17(16)23-20(25)15(3)28-19(24)11-12-22-21(26)18-10-7-13-27-18/h5-10,13-15H,4,11-12H2,1-3H3,(H,22,26)(H,23,25)/t14-,15-/m0/s1
InChIKeyGVKSHIKYNXYDBR-GJZGRUSLSA-N
XLogP3.48
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814303
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7908958
N-[2-[(2R)-butan-2-yl]phenyl]furan-2-carboxamide
CID 959679
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7909111
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7908953
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 55318942
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 154763430
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 46811128
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 7825807
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750340
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750336
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 9309933

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate (CID 7909110) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)CCNC(=O)c1ccco1.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The InChIKey is GVKSHIKYNXYDBR-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-4-14(2)16-8-5-6-9-17(16)23-20(25)15(3)28-19(24)11-12-22-21(26)18-10-7-13-27-18/h5-10,13-15H,4,11-12H2,1-3H3,(H,22,26)(H,23,25)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate has a molecular weight of 386.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 7909110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).