(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid

C21H23NO3 — CID 119366685

IUPAC(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
SMILESO=C(CC1CCCc2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO3/c23-20(14-17-11-6-10-16-9-4-5-12-18(16)17)22-19(21(24)25)13-15-7-2-1-3-8-15/h1-5,7-9,12,17,19H,6,10-11,13-14H2,(H,22,23)(H,24,25)/t17?,19-/m0/s1
InChIKeySHOLNKUUPJHNCO-NNBQYGFHSA-N
MW337.42 g/mol
LogP3.31
Rot. Bonds6

About (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid

(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid (PubChem CID 119366685) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
PubChem CID119366685
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
SMILESO=C(CC1CCCc2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO3/c23-20(14-17-11-6-10-16-9-4-5-12-18(16)17)22-19(21(24)25)13-15-7-2-1-3-8-15/h1-5,7-9,12,17,19H,6,10-11,13-14H2,(H,22,23)(H,24,25)/t17?,19-/m0/s1
InChIKeySHOLNKUUPJHNCO-NNBQYGFHSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 944231
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
2-(2,3-dihydro-1H-inden-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 86955228
3-pyridin-4-yl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 138005426
2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 111386383
4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid
CID 119170863
N-propan-2-yl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetamide
CID 63773485
(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
CID 129469596
(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid
CID 58777852
[1-phenyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-yl]hydrazine
CID 105195209
(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3-phenylpropanoic acid
CID 15045083
3-methyl-4-(methylamino)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 116586776

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid (CID 119366685) is (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid is O=C(CC1CCCc2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid?
The InChIKey is SHOLNKUUPJHNCO-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H23NO3/c23-20(14-17-11-6-10-16-9-4-5-12-18(16)17)22-19(21(24)25)13-15-7-2-1-3-8-15/h1-5,7-9,12,17,19H,6,10-11,13-14H2,(H,22,23)(H,24,25)/t17?,19-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119366685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).