(2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid

C19H17NO5 — CID 97081857

IUPAC(2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(C[C@H]1OC(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H17NO5/c21-17(11-16-13-8-4-5-9-14(13)19(24)25-16)20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,20,21)(H,22,23)/t15-,16+/m0/s1
InChIKeyRKXUCWJRVWQGGV-JKSUJKDBSA-N
MW339.35 g/mol
LogP2.10
Rot. Bonds6

About (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 97081857) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID97081857
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(C[C@H]1OC(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H17NO5/c21-17(11-16-13-8-4-5-9-14(13)19(24)25-16)20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,20,21)(H,22,23)/t15-,16+/m0/s1
InChIKeyRKXUCWJRVWQGGV-JKSUJKDBSA-N
XLogP2.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3-phenylpropanoic acid
CID 15045083
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 94050091
N-[2-(3-methylphenyl)ethyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 96548552
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
CID 119366685
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
N-cycloheptyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 42910502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid (CID 97081857) is (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid is O=C(C[C@H]1OC(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is RKXUCWJRVWQGGV-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17NO5/c21-17(11-16-13-8-4-5-9-14(13)19(24)25-16)20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,20,21)(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 97081857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).