(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid

C17H25NO3 — CID 122037135

IUPAC(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C17H25NO3/c1-12(2)10-15(17(19)20)18-8-3-4-13-5-6-16-14(11-13)7-9-21-16/h5-6,11-12,15,18H,3-4,7-10H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyMBHKFADYHKVSMV-HNNXBMFYSA-N
MW291.39 g/mol
LogP2.64
Rot. Bonds8

About (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid

(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid (PubChem CID 122037135) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
PubChem CID122037135
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C17H25NO3/c1-12(2)10-15(17(19)20)18-8-3-4-13-5-6-16-14(11-13)7-9-21-16/h5-6,11-12,15,18H,3-4,7-10H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyMBHKFADYHKVSMV-HNNXBMFYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.64
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

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
CID 122037040
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 124678500
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpropan-1-amine
CID 65446095
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-5-methylhexan-3-amine
CID 65447030
2-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65444828
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-6-methylheptan-3-one
CID 116553577
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]pentan-2-ol
CID 113376192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid (CID 122037135) is (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid is CC(C)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]-4-methylpentanoic acid?
The InChIKey is MBHKFADYHKVSMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)10-15(17(19)20)18-8-3-4-13-5-6-16-14(11-13)7-9-21-16/h5-6,11-12,15,18H,3-4,7-10H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid?
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.64, 8 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]-4-methylpentanoic acid is sourced from PubChem (CID 122037135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).