(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid

C16H23NO3 — CID 122037040

IUPAC(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCCCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)15(16(18)19)17-8-3-4-12-5-6-14-13(10-12)7-9-20-14/h5-6,10-11,15,17H,3-4,7-9H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyYDYJJWWGOOZLJG-HNNXBMFYSA-N
MW277.36 g/mol
LogP2.25
Rot. Bonds7

About (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid

(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid (PubChem CID 122037040) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
PubChem CID122037040
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCCCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)15(16(18)19)17-8-3-4-12-5-6-14-13(10-12)7-9-20-14/h5-6,10-11,15,17H,3-4,7-9H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyYDYJJWWGOOZLJG-HNNXBMFYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
CID 122037135
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]pentan-2-ol
CID 113376192
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpropan-1-amine
CID 65446095
1-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propan-2-amine
CID 107859705
(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid
CID 122069831
7-(2,3-dihydro-1-benzofuran-5-yl)-N,2-dimethylheptan-3-amine
CID 65442850
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid (CID 122037040) is (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid is CC(C)[C@H](NCCCc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid?
The InChIKey is YDYJJWWGOOZLJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)15(16(18)19)17-8-3-4-12-5-6-14-13(10-12)7-9-20-14/h5-6,10-11,15,17H,3-4,7-9H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid?
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122037040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).