(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

C22H18N4O5 — CID 2453125

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O)c1ccco1
InChIInChI=1S/C22H18N4O5/c27-20(19-11-6-12-30-19)23-18(13-15-7-2-1-3-8-15)22(29)31-14-26-21(28)16-9-4-5-10-17(16)24-25-26/h1-12,18H,13-14H2,(H,23,27)/t18-/m0/s1
InChIKeyGHHJGGZXDNGMKM-SFHVURJKSA-N
MW418.41 g/mol
LogP1.93
Rot. Bonds7

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 2453125) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID2453125
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O)c1ccco1
InChIInChI=1S/C22H18N4O5/c27-20(19-11-6-12-30-19)23-18(13-15-7-2-1-3-8-15)22(29)31-14-26-21(28)16-9-4-5-10-17(16)24-25-26/h1-12,18H,13-14H2,(H,23,27)/t18-/m0/s1
InChIKeyGHHJGGZXDNGMKM-SFHVURJKSA-N
XLogP1.93
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2126269
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78772298
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 4040828
(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578858
[(E)-but-2-enyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55936409
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
3-pyridin-3-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78772681
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
[(2S)-2-benzamido-3-phenylpropyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 127025927
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821280
[2-(1,2-diphenylethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55929358

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 2453125) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O)c1ccco1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is GHHJGGZXDNGMKM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18N4O5/c27-20(19-11-6-12-30-19)23-18(13-15-7-2-1-3-8-15)22(29)31-14-26-21(28)16-9-4-5-10-17(16)24-25-26/h1-12,18H,13-14H2,(H,23,27)/t18-/m0/s1.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 418.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 2453125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).