2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid

C14H21NO4S — CID 82894730

IUPAC2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
SMILESCOC(=O)Cc1ccc(CNC(CC(C)C)C(=O)O)s1
InChIInChI=1S/C14H21NO4S/c1-9(2)6-12(14(17)18)15-8-11-5-4-10(20-11)7-13(16)19-3/h4-5,9,12,15H,6-8H2,1-3H3,(H,17,18)
InChIKeyBLYXWDQDTHGNHI-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.05
Rot. Bonds8

About 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid

2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid (PubChem CID 82894730) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
PubChem CID82894730
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
SMILESCOC(=O)Cc1ccc(CNC(CC(C)C)C(=O)O)s1
InChIInChI=1S/C14H21NO4S/c1-9(2)6-12(14(17)18)15-8-11-5-4-10(20-11)7-13(16)19-3/h4-5,9,12,15H,6-8H2,1-3H3,(H,17,18)
InChIKeyBLYXWDQDTHGNHI-UHFFFAOYSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120510995
(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455
methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894176
methyl 2-[5-[[[(1S)-1-cyclopentylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82888205
(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510899
methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate
CID 82886524
methyl 2-[5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82886056
methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate
CID 115907619
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[(1-hydroxypentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 115907658
2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid (CID 82894730) is 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid is COC(=O)Cc1ccc(CNC(CC(C)C)C(=O)O)s1.
What is the InChIKey of 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is BLYXWDQDTHGNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(2)6-12(14(17)18)15-8-11-5-4-10(20-11)7-13(16)19-3/h4-5,9,12,15H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid?
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82894730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).