(2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid

C17H23NO3 — CID 107126261

IUPAC(2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)C1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C17H23NO3/c1-17(2,3)14(16(20)21)18-15(19)13-9-8-11-6-4-5-7-12(11)10-13/h4-7,13-14H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13?,14-/m1/s1
InChIKeySELIKFCEWPTJKA-ARLHGKGLSA-N
MW289.37 g/mol
LogP2.41
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid

(2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid (PubChem CID 107126261) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
PubChem CID107126261
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)C1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C17H23NO3/c1-17(2,3)14(16(20)21)18-15(19)13-9-8-11-6-4-5-7-12(11)10-13/h4-7,13-14H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13?,14-/m1/s1
InChIKeySELIKFCEWPTJKA-ARLHGKGLSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid (CID 107126261) is (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)C1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid?
The InChIKey is SELIKFCEWPTJKA-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)14(16(20)21)18-15(19)13-9-8-11-6-4-5-7-12(11)10-13/h4-7,13-14H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13?,14-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 107126261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).