(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid

C20H23NO4 — CID 68843476

IUPAC(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
SMILESCC[C@@](Cc1ccc(O)cc1)(NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO4/c1-2-20(19(24)25,14-16-8-11-17(22)12-9-16)21-18(23)13-10-15-6-4-3-5-7-15/h3-9,11-12,22H,2,10,13-14H2,1H3,(H,21,23)(H,24,25)/t20-/m0/s1
InChIKeyBGOYGIBLTIAQDC-FQEVSTJZSA-N
MW341.41 g/mol
LogP2.92
Rot. Bonds8

About (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid

(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid (PubChem CID 68843476) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
PubChem CID68843476
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
SMILESCC[C@@](Cc1ccc(O)cc1)(NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H23NO4/c1-2-20(19(24)25,14-16-8-11-17(22)12-9-16)21-18(23)13-10-15-6-4-3-5-7-15/h3-9,11-12,22H,2,10,13-14H2,1H3,(H,21,23)(H,24,25)/t20-/m0/s1
InChIKeyBGOYGIBLTIAQDC-FQEVSTJZSA-N
XLogP2.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid
CID 115341581
2-(cyclohexylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69495970
2-(furan-2-ylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69496605
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
CID 107867522
2-ethyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]butanoic acid
CID 79806517
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(pentan-2-ylamino)butanoic acid
CID 69495925
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
2-benzyl-2-hydroxybutanoic acid
CID 22013212
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide
CID 61121154
2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid
CID 79807068
2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69495896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid (CID 68843476) is (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid is CC[C@@](Cc1ccc(O)cc1)(NC(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid?
The InChIKey is BGOYGIBLTIAQDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-20(19(24)25,14-16-8-11-17(22)12-9-16)21-18(23)13-10-15-6-4-3-5-7-15/h3-9,11-12,22H,2,10,13-14H2,1H3,(H,21,23)(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid?
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid is sourced from PubChem (CID 68843476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).