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

C20H23NO4 — CID 101068161

IUPACbutyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-2-3-13-25-20(24)18(14-15-9-11-17(22)12-10-15)21-19(23)16-7-5-4-6-8-16/h4-12,18,22H,2-3,13-14H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyQTVXJMRRUPPXTA-SFHVURJKSA-N
MW341.41 g/mol
LogP3.08
Rot. Bonds8

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

butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate (PubChem CID 101068161) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
PubChem CID101068161
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebutyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-2-3-13-25-20(24)18(14-15-9-11-17(22)12-10-15)21-19(23)16-7-5-4-6-8-16/h4-12,18,22H,2-3,13-14H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyQTVXJMRRUPPXTA-SFHVURJKSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexyl 2-benzamido-3-phenylpropanoate
CID 569464
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 541920
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57403592
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
butyl (2S)-2-benzamidopropanoate
CID 14654754
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
butyl 2-benzamidopropanoate
CID 14654753

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate (CID 101068161) is butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate is CCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1.
What is the InChIKey of butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The InChIKey is QTVXJMRRUPPXTA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-3-13-25-20(24)18(14-15-9-11-17(22)12-10-15)21-19(23)16-7-5-4-6-8-16/h4-12,18,22H,2-3,13-14H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate has a molecular weight of 341.41 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 101068161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).