(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C17H23NO5 — CID 124678500

IUPAC(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-13(15(19)20)6-4-11-5-7-14-12(10-11)8-9-22-14/h5,7,10,13H,4,6,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyRPSIUGQLZXLRCU-CYBMUJFWSA-N
MW321.37 g/mol
LogP2.53
Rot. Bonds5

About (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 124678500) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID124678500
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-13(15(19)20)6-4-11-5-7-14-12(10-11)8-9-22-14/h5,7,10,13H,4,6,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyRPSIUGQLZXLRCU-CYBMUJFWSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881682
tert-butyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-2-yl]carbamate
CID 146515239
methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238814
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
tert-butyl N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]carbamate
CID 71987002
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 156691168
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
CID 122037135
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 124678500) is (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@H](CCc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is RPSIUGQLZXLRCU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-13(15(19)20)6-4-11-5-7-14-12(10-11)8-9-22-14/h5,7,10,13H,4,6,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 124678500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).