(2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid

C14H13NO6 — CID 68712616

IUPAC(2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid
SMILESCC(C(=O)O)[C@H](NC(=O)c1ccc2occc2c1)C(=O)O
InChIInChI=1S/C14H13NO6/c1-7(13(17)18)11(14(19)20)15-12(16)9-2-3-10-8(6-9)4-5-21-10/h2-7,11H,1H3,(H,15,16)(H,17,18)(H,19,20)/t7?,11-/m0/s1
InChIKeyHIDORHWDMXZIQS-QRIDDKLISA-N
MW291.26 g/mol
LogP1.34
Rot. Bonds5

About (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid

(2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid (PubChem CID 68712616) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid
PubChem CID68712616
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name(2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid
SMILESCC(C(=O)O)[C@H](NC(=O)c1ccc2occc2c1)C(=O)O
InChIInChI=1S/C14H13NO6/c1-7(13(17)18)11(14(19)20)15-12(16)9-2-3-10-8(6-9)4-5-21-10/h2-7,11H,1H3,(H,15,16)(H,17,18)(H,19,20)/t7?,11-/m0/s1
InChIKeyHIDORHWDMXZIQS-QRIDDKLISA-N
XLogP1.34
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid?
The IUPAC name of (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid (CID 68712616) is (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid.
What is the SMILES notation for (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid?
The canonical SMILES for (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid is CC(C(=O)O)[C@H](NC(=O)c1ccc2occc2c1)C(=O)O.
What is the InChIKey of (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid?
The InChIKey is HIDORHWDMXZIQS-QRIDDKLISA-N. The full InChI is InChI=1S/C14H13NO6/c1-7(13(17)18)11(14(19)20)15-12(16)9-2-3-10-8(6-9)4-5-21-10/h2-7,11H,1H3,(H,15,16)(H,17,18)(H,19,20)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid?
(2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid has a molecular weight of 291.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid is sourced from PubChem (CID 68712616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).