(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid

C16H19NO5 — CID 97202360

IUPAC(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid
SMILESCOc1cccc(OC)c1[C@@H](C(=O)O)N(C)Cc1ccco1
InChIInChI=1S/C16H19NO5/c1-17(10-11-6-5-9-22-11)15(16(18)19)14-12(20-2)7-4-8-13(14)21-3/h4-9,15H,10H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeySCCLCHQCQDWLBX-HNNXBMFYSA-N
MW305.33 g/mol
LogP2.55
Rot. Bonds7

About (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid

(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid (PubChem CID 97202360) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid
PubChem CID97202360
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid
SMILESCOc1cccc(OC)c1[C@@H](C(=O)O)N(C)Cc1ccco1
InChIInChI=1S/C16H19NO5/c1-17(10-11-6-5-9-22-11)15(16(18)19)14-12(20-2)7-4-8-13(14)21-3/h4-9,15H,10H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeySCCLCHQCQDWLBX-HNNXBMFYSA-N
XLogP2.55
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 138003631
2-[furan-2-ylmethyl(methyl)amino]butanoic acid
CID 43809005
1-(3,4-dimethylphenyl)-2-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 62052574
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
methyl N-(furan-2-ylmethyl)-N-methylcarbamate
CID 2755161
N-(furan-2-ylmethyl)-2-(2-methoxyphenoxy)-N-phenylacetamide
CID 18100575
2-amino-N-(furan-2-ylmethyl)-4,5-dimethoxy-N-methylbenzamide
CID 43526528
N-(furan-2-ylmethyl)-3,5-dimethoxy-N,4-dimethylbenzamide
CID 31288728
(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid
CID 97207100
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 4574120
(2R)-2-[furan-2-ylmethyl(methyl)amino]-2-[4-(morpholine-4-carbonylamino)phenyl]acetic acid
CID 97206185
2-chloro-N-(furan-2-ylmethyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 39402827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid?
The IUPAC name of (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid (CID 97202360) is (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid is COc1cccc(OC)c1[C@@H](C(=O)O)N(C)Cc1ccco1.
What is the InChIKey of (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid?
The InChIKey is SCCLCHQCQDWLBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-17(10-11-6-5-9-22-11)15(16(18)19)14-12(20-2)7-4-8-13(14)21-3/h4-9,15H,10H2,1-3H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid?
(2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid has a molecular weight of 305.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dimethoxyphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetic acid is sourced from PubChem (CID 97202360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).