(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid

C19H22N2O4 — CID 129469491

IUPAC(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid
SMILESCCn1c(C)cc(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)c1C
InChIInChI=1S/C19H22N2O4/c1-4-21-11(2)9-15(12(21)3)18(22)20-17(19(23)24)14-5-6-16-13(10-14)7-8-25-16/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyWNZNGIJZBRKQCH-KRWDZBQOSA-N
MW342.40 g/mol
LogP2.62
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid

(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid (PubChem CID 129469491) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid
PubChem CID129469491
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid
SMILESCCn1c(C)cc(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)c1C
InChIInChI=1S/C19H22N2O4/c1-4-21-11(2)9-15(12(21)3)18(22)20-17(19(23)24)14-5-6-16-13(10-14)7-8-25-16/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyWNZNGIJZBRKQCH-KRWDZBQOSA-N
XLogP2.62
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid with MolForge

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Related Compounds

(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
CID 129468567
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 24630049
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 129468755
1-ethyl-2,5-dimethyl-N-[(1R)-1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]pyrrole-3-carboxamide
CID 96997257
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylmethanediamine
CID 116954398
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 63702713
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)acetamide
CID 62541518
ethyl 2-(cyclopentylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 60997932
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826
ethyl 2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 54458812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid (CID 129469491) is (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid is CCn1c(C)cc(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)c1C.
What is the InChIKey of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid?
The InChIKey is WNZNGIJZBRKQCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-21-11(2)9-15(12(21)3)18(22)20-17(19(23)24)14-5-6-16-13(10-14)7-8-25-16/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,20,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid?
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid has a molecular weight of 342.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 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-yl)-2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 129469491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).