(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

C21H18ClNO4 — CID 8578858

IUPAC(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C21H18ClNO4/c22-17-10-8-16(9-11-17)14-27-21(25)18(13-15-5-2-1-3-6-15)23-20(24)19-7-4-12-26-19/h1-12,18H,13-14H2,(H,23,24)/t18-/m0/s1
InChIKeyXZCBSPDUVZNVFU-SFHVURJKSA-N
MW383.83 g/mol
LogP4.02
Rot. Bonds7

About (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 8578858) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID8578858
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C21H18ClNO4/c22-17-10-8-16(9-11-17)14-27-21(25)18(13-15-5-2-1-3-6-15)23-20(24)19-7-4-12-26-19/h1-12,18H,13-14H2,(H,23,24)/t18-/m0/s1
InChIKeyXZCBSPDUVZNVFU-SFHVURJKSA-N
XLogP4.02
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
(2-methoxyphenyl)methyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78761330
benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate
CID 126591111
methyl 3-[[(2S)-2-(furan-2-carbonylamino)-3-phenylpropanoyl]oxymethyl]furan-2-carboxylate
CID 55935790
[(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
(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578893
[(2S)-2-benzamido-3-phenylpropyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 127025927
benzyl N-[(2S)-1-[2-(furan-2-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 9366703
ethyl (2R)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)propanoate
CID 66813442
[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-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 8578858) is (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1)c1ccco1.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is XZCBSPDUVZNVFU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClNO4/c22-17-10-8-16(9-11-17)14-27-21(25)18(13-15-5-2-1-3-6-15)23-20(24)19-7-4-12-26-19/h1-12,18H,13-14H2,(H,23,24)/t18-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 383.83 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 8578858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).