benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C24H23NO5 — CID 13169996

IUPACbenzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23NO5/c26-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)25-24(28)30-17-20-9-5-2-6-10-20/h1-14,22,26H,15-17H2,(H,25,28)
InChIKeyMUSDDUICYXQXRT-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.97
Rot. Bonds8

About benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 13169996) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID13169996
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namebenzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23NO5/c26-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)25-24(28)30-17-20-9-5-2-6-10-20/h1-14,22,26H,15-17H2,(H,25,28)
InChIKeyMUSDDUICYXQXRT-UHFFFAOYSA-N
XLogP3.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 44725010

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 13169996) is benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(Cc1ccc(O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MUSDDUICYXQXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c26-21-13-11-18(12-14-21)15-22(23(27)29-16-19-7-3-1-4-8-19)25-24(28)30-17-20-9-5-2-6-10-20/h1-14,22,26H,15-17H2,(H,25,28).
What are the key properties of benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 405.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 13169996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).