(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid

C21H27NO2 — CID 122037566

IUPAC(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(CCN[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H27NO2/c1-21(2,3)18-11-9-16(10-12-18)13-14-22-19(20(23)24)15-17-7-5-4-6-8-17/h4-12,19,22H,13-15H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyZWDWEXBNJZZTRC-IBGZPJMESA-N
MW325.45 g/mol
LogP3.81
Rot. Bonds7

About (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid

(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid (PubChem CID 122037566) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid
PubChem CID122037566
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(CCN[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H27NO2/c1-21(2,3)18-11-9-16(10-12-18)13-14-22-19(20(23)24)15-17-7-5-4-6-8-17/h4-12,19,22H,13-15H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyZWDWEXBNJZZTRC-IBGZPJMESA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-phenyl-3-(2-phenylethylamino)butan-2-one
CID 69016992
(2S)-2-acetamido-N-[2-(4-tert-butylphenyl)ethyl]-3-phenylpropanamide
CID 167860964
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(2R)-3-hydroxy-2-(2-phenylethylamino)propanoic acid
CID 70101907
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-[(2-methyl-4-phenylbutyl)amino]-3-phenylpropanoic acid
CID 120511517
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid (CID 122037566) is (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid is CC(C)(C)c1ccc(CCN[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid?
The InChIKey is ZWDWEXBNJZZTRC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27NO2/c1-21(2,3)18-11-9-16(10-12-18)13-14-22-19(20(23)24)15-17-7-5-4-6-8-17/h4-12,19,22H,13-15H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid?
(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid has a molecular weight of 325.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).