tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate

C20H23NO4 — CID 139986804

IUPACtert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-20(2,3)25-19(24)17(13-14-9-11-16(22)12-10-14)21-18(23)15-7-5-4-6-8-15/h4-12,17,22H,13H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyKXDDWBABRIVEQT-KRWDZBQOSA-N
MW341.41 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate

tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate (PubChem CID 139986804) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
PubChem CID139986804
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nametert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-20(2,3)25-19(24)17(13-14-9-11-16(22)12-10-14)21-18(23)15-7-5-4-6-8-15/h4-12,17,22H,13H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyKXDDWBABRIVEQT-KRWDZBQOSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate
CID 123427094
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57403592
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate (CID 139986804) is tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The InChIKey is KXDDWBABRIVEQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)17(13-14-9-11-16(22)12-10-14)21-18(23)15-7-5-4-6-8-15/h4-12,17,22H,13H2,1-3H3,(H,21,23)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate has a molecular weight of 341.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 139986804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).