(2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid

C22H19NO4 — CID 68571937

IUPAC(2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1-c1ccccc1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H19NO4/c23-20(22(26)27)12-15-10-11-16(24)13-19(15)17-8-4-5-9-18(17)21(25)14-6-2-1-3-7-14/h1-11,13,20,24H,12,23H2,(H,26,27)/t20-/m0/s1
InChIKeyNKLFRFOOLGQIHM-FQEVSTJZSA-N
MW361.40 g/mol
LogP3.24
Rot. Bonds6

About (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid

(2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid (PubChem CID 68571937) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid
PubChem CID68571937
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1-c1ccccc1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H19NO4/c23-20(22(26)27)12-15-10-11-16(24)13-19(15)17-8-4-5-9-18(17)21(25)14-6-2-1-3-7-14/h1-11,13,20,24H,12,23H2,(H,26,27)/t20-/m0/s1
InChIKeyNKLFRFOOLGQIHM-FQEVSTJZSA-N
XLogP3.24
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[4-hydroxy-2-(4-hydroxyphenyl)phenyl]propanoic acid
CID 152754952
[2-[5-hydroxy-2-(4-hydroxyphenyl)phenyl]phenyl]-phenylmethanone
CID 141056080
2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
[4-(2-benzoyl-5-hydroxyphenyl)phenyl]-phenylmethanone
CID 121317125
(2S)-2-amino-3-(4-hydroxy-2-phosphonophenyl)propanoic acid
CID 57008274
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
[2-(2-aminopropyl)phenyl]-phenylmethanone
CID 130367835
(2S)-2-amino-3-(2-quinolin-3-ylphenyl)propanoic acid
CID 152585854
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
CID 67854900
[2-(3-aminonaphthalen-2-yl)phenyl]-phenylmethanone
CID 174765161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid (CID 68571937) is (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid is N[C@@H](Cc1ccc(O)cc1-c1ccccc1C(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid?
The InChIKey is NKLFRFOOLGQIHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19NO4/c23-20(22(26)27)12-15-10-11-16(24)13-19(15)17-8-4-5-9-18(17)21(25)14-6-2-1-3-7-14/h1-11,13,20,24H,12,23H2,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid?
(2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(2-benzoylphenyl)-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 68571937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).