methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate

C17H24N2O3 — CID 663758

IUPACmethyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CCCc2ccccc21)C(C)C
InChIInChI=1S/C17H24N2O3/c1-11(2)15(16(20)22-3)19-17(21)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,11,14-15H,6,8,10H2,1-3H3,(H2,18,19,21)/t14?,15-/m0/s1
InChIKeyCGWXLEFVTFNJOY-LOACHALJSA-N
MW304.39 g/mol
LogP2.56
Rot. Bonds4

About methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate

methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate (PubChem CID 663758) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate
PubChem CID663758
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)NC1CCCc2ccccc21)C(C)C
InChIInChI=1S/C17H24N2O3/c1-11(2)15(16(20)22-3)19-17(21)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,11,14-15H,6,8,10H2,1-3H3,(H2,18,19,21)/t14?,15-/m0/s1
InChIKeyCGWXLEFVTFNJOY-LOACHALJSA-N
XLogP2.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate (CID 663758) is methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate is COC(=O)[C@@H](NC(=O)NC1CCCc2ccccc21)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate?
The InChIKey is CGWXLEFVTFNJOY-LOACHALJSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(2)15(16(20)22-3)19-17(21)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,11,14-15H,6,8,10H2,1-3H3,(H2,18,19,21)/t14?,15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate?
methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate has a molecular weight of 304.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoate is sourced from PubChem (CID 663758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).