(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid

C17H17NO3 — CID 172529875

IUPAC(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2ccc3c(c2)CCO3)cc1)C(=O)O
InChIInChI=1S/C17H17NO3/c18-15(17(19)20)9-11-1-3-12(4-2-11)13-5-6-16-14(10-13)7-8-21-16/h1-6,10,15H,7-9,18H2,(H,19,20)/t15-/m0/s1
InChIKeySDYOKSDZGALVEU-HNNXBMFYSA-N
MW283.33 g/mol
LogP2.24
Rot. Bonds4

About (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid (PubChem CID 172529875) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
PubChem CID172529875
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2ccc3c(c2)CCO3)cc1)C(=O)O
InChIInChI=1S/C17H17NO3/c18-15(17(19)20)9-11-1-3-12(4-2-11)13-5-6-16-14(10-13)7-8-21-16/h1-6,10,15H,7-9,18H2,(H,19,20)/t15-/m0/s1
InChIKeySDYOKSDZGALVEU-HNNXBMFYSA-N
XLogP2.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
3-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]butanamide
CID 119758146
2-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-3-methoxypropanamide
CID 120988039
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
1-(2,3-dihydro-1-benzofuran-5-yl)-3-phenylpropan-2-amine
CID 62722576
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate
CID 167799892
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-methoxypropanamide
CID 120988314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid (CID 172529875) is (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2ccc3c(c2)CCO3)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid?
The InChIKey is SDYOKSDZGALVEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO3/c18-15(17(19)20)9-11-1-3-12(4-2-11)13-5-6-16-14(10-13)7-8-21-16/h1-6,10,15H,7-9,18H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 172529875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).