(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid

C26H23NO2 — CID 67590007

IUPAC(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2cccc3ccccc23)cc1)NCc1ccccc1
InChIInChI=1S/C26H23NO2/c28-26(29)25(27-18-20-7-2-1-3-8-20)17-19-13-15-22(16-14-19)24-12-6-10-21-9-4-5-11-23(21)24/h1-16,25,27H,17-18H2,(H,28,29)/t25-/m0/s1
InChIKeyCYQBKBNTHLRRAL-VWLOTQADSA-N
MW381.48 g/mol
LogP5.29
Rot. Bonds7

About (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid

(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid (PubChem CID 67590007) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid
PubChem CID67590007
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Name(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2cccc3ccccc23)cc1)NCc1ccccc1
InChIInChI=1S/C26H23NO2/c28-26(29)25(27-18-20-7-2-1-3-8-20)17-19-13-15-22(16-14-19)24-12-6-10-21-9-4-5-11-23(21)24/h1-16,25,27H,17-18H2,(H,28,29)/t25-/m0/s1
InChIKeyCYQBKBNTHLRRAL-VWLOTQADSA-N
XLogP5.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 54263811
N-hydroxy-3-phenyl-2-[(4-phenylphenyl)methylamino]propanamide
CID 20748988
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid
CID 139650872
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid
CID 59273159
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid (CID 67590007) is (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(-c2cccc3ccccc23)cc1)NCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid?
The InChIKey is CYQBKBNTHLRRAL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23NO2/c28-26(29)25(27-18-20-7-2-1-3-8-20)17-19-13-15-22(16-14-19)24-12-6-10-21-9-4-5-11-23(21)24/h1-16,25,27H,17-18H2,(H,28,29)/t25-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid?
(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid has a molecular weight of 381.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid is sourced from PubChem (CID 67590007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).