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

C20H22N2O3 — CID 944231

IUPAC(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H22N2O3/c23-19(24)18(13-14-7-2-1-3-8-14)22-20(25)21-17-12-6-10-15-9-4-5-11-16(15)17/h1-5,7-9,11,17-18H,6,10,12-13H2,(H,23,24)(H2,21,22,25)/t17-,18-/m0/s1
InChIKeyJLGLGUCBRXVUCB-ROUUACIJSA-N
MW338.41 g/mol
LogP3.06
Rot. Bonds5

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

(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid (PubChem CID 944231) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
PubChem CID944231
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H22N2O3/c23-19(24)18(13-14-7-2-1-3-8-14)22-20(25)21-17-12-6-10-15-9-4-5-11-16(15)17/h1-5,7-9,11,17-18H,6,10,12-13H2,(H,23,24)(H2,21,22,25)/t17-,18-/m0/s1
InChIKeyJLGLGUCBRXVUCB-ROUUACIJSA-N
XLogP3.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 4783472
(2R)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 78988055
(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
CID 119366685
(2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 104966185
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2390655
2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 80541261
1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814
4-methyl-2-[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]carbamoylamino]pentanoic acid
CID 42930788
(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
CID 943588
3-pyridin-4-yl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 138005426
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
2-methoxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 106110085

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid (CID 944231) is (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid?
The InChIKey is JLGLGUCBRXVUCB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(24)18(13-14-7-2-1-3-8-14)22-20(25)21-17-12-6-10-15-9-4-5-11-16(15)17/h1-5,7-9,11,17-18H,6,10,12-13H2,(H,23,24)(H2,21,22,25)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid?
(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 944231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).