(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid

C17H25NO3 — CID 170974031

IUPAC(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C17H25NO3/c1-17(2,3)8-6-14(16(19)20)18-11-12-4-5-15-13(10-12)7-9-21-15/h4-5,10,14,18H,6-9,11H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyXDXWSOWLAKOJMS-AWEZNQCLSA-N
MW291.39 g/mol
LogP2.99
Rot. Bonds6

About (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid

(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid (PubChem CID 170974031) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
PubChem CID170974031
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C17H25NO3/c1-17(2,3)8-6-14(16(19)20)18-11-12-4-5-15-13(10-12)7-9-21-15/h4-5,10,14,18H,6-9,11H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyXDXWSOWLAKOJMS-AWEZNQCLSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid
CID 170973952
2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid
CID 65059771
(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 124678500
5,5-dimethyl-2-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methylamino]hexanoic acid
CID 174219538
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
CID 122037135
5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
CID 174219512
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
CID 65055694
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-1-ol
CID 93297893
5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
CID 174215764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid (CID 170974031) is (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NCc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid?
The InChIKey is XDXWSOWLAKOJMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)8-6-14(16(19)20)18-11-12-4-5-15-13(10-12)7-9-21-15/h4-5,10,14,18H,6-9,11H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid?
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 170974031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).