(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid

C14H15NO6 — CID 61152299

IUPAC(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C14H15NO6/c16-12(17)4-2-10(14(19)20)15-13(18)9-1-3-11-8(7-9)5-6-21-11/h1,3,7,10H,2,4-6H2,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyVLCPGJJLWDCZNR-JTQLQIEISA-N
MW293.27 g/mol
LogP0.67
Rot. Bonds6

About (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid

(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid (PubChem CID 61152299) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid
PubChem CID61152299
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C14H15NO6/c16-12(17)4-2-10(14(19)20)15-13(18)9-1-3-11-8(7-9)5-6-21-11/h1,3,7,10H,2,4-6H2,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyVLCPGJJLWDCZNR-JTQLQIEISA-N
XLogP0.67
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-5-oxopentanoic acid
CID 43358654
5-(2,3-dihydro-1-benzofuran-5-carbonylamino)hexanoic acid
CID 82854914
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65312218
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid (CID 61152299) is (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid?
The InChIKey is VLCPGJJLWDCZNR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO6/c16-12(17)4-2-10(14(19)20)15-13(18)9-1-3-11-8(7-9)5-6-21-11/h1,3,7,10H,2,4-6H2,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid?
(2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid has a molecular weight of 293.27 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1-benzofuran-5-carbonylamino)pentanedioic acid is sourced from PubChem (CID 61152299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).