(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C15H19NO5 — CID 138046332

IUPAC(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-12(13(17)18)11-8-9-6-4-5-7-10(9)20-11/h4-7,11-12H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-,12-/m0/s1
InChIKeyIVKPGYDXECINQR-RYUDHWBXSA-N
MW293.32 g/mol
LogP1.97
Rot. Bonds3

About (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 138046332) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID138046332
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-12(13(17)18)11-8-9-6-4-5-7-10(9)20-11/h4-7,11-12H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-,12-/m0/s1
InChIKeyIVKPGYDXECINQR-RYUDHWBXSA-N
XLogP1.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetic acid
CID 19385930
(2R)-2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926570
(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
2-[(1S,2R)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 166728593
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
CID 127020869
2-(1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 141149679
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467724
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 138046332) is (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H]1Cc2ccccc2O1.
What is the InChIKey of (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is IVKPGYDXECINQR-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-12(13(17)18)11-8-9-6-4-5-7-10(9)20-11/h4-7,11-12H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 138046332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).