(2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid

C16H21NO4 — CID 120510946

IUPAC(2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
SMILESCOc1ccc2oc(CN[C@@H](CC(C)C)C(=O)O)cc2c1
InChIInChI=1S/C16H21NO4/c1-10(2)6-14(16(18)19)17-9-13-8-11-7-12(20-3)4-5-15(11)21-13/h4-5,7-8,10,14,17H,6,9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyPWGANWQOWVZPJO-AWEZNQCLSA-N
MW291.35 g/mol
LogP3.03
Rot. Bonds7

About (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid

(2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid (PubChem CID 120510946) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
PubChem CID120510946
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
SMILESCOc1ccc2oc(CN[C@@H](CC(C)C)C(=O)O)cc2c1
InChIInChI=1S/C16H21NO4/c1-10(2)6-14(16(18)19)17-9-13-8-11-7-12(20-3)4-5-15(11)21-13/h4-5,7-8,10,14,17H,6,9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyPWGANWQOWVZPJO-AWEZNQCLSA-N
XLogP3.03
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methoxy-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65440527
3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
CID 28909756
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 102535707
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
4-methoxy-3-[(5-methoxy-1-benzofuran-2-yl)methylamino]benzamide
CID 75436007
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate
CID 70250280
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 82894730

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid (CID 120510946) is (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid is COc1ccc2oc(CN[C@@H](CC(C)C)C(=O)O)cc2c1.
What is the InChIKey of (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid?
The InChIKey is PWGANWQOWVZPJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)6-14(16(18)19)17-9-13-8-11-7-12(20-3)4-5-15(11)21-13/h4-5,7-8,10,14,17H,6,9H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).