2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid

C15H23NO5 — CID 61001806

IUPAC2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
SMILESCOc1ccc(C(NCC(C)C)C(=O)O)c(OC)c1OC
InChIInChI=1S/C15H23NO5/c1-9(2)8-16-12(15(17)18)10-6-7-11(19-3)14(21-5)13(10)20-4/h6-7,9,12,16H,8H2,1-5H3,(H,17,18)
InChIKeyAXMSUHPWNPCWCV-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.08
Rot. Bonds8

About 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid

2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid (PubChem CID 61001806) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
PubChem CID61001806
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
SMILESCOc1ccc(C(NCC(C)C)C(=O)O)c(OC)c1OC
InChIInChI=1S/C15H23NO5/c1-9(2)8-16-12(15(17)18)10-6-7-11(19-3)14(21-5)13(10)20-4/h6-7,9,12,16H,8H2,1-5H3,(H,17,18)
InChIKeyAXMSUHPWNPCWCV-UHFFFAOYSA-N
XLogP2.08
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 61001564
2-(2-methylpropylamino)-2-(2,4,6-trimethoxyphenyl)acetic acid
CID 61001191
2-(2,3-dimethoxyphenyl)-2-(3-hydroxypropylamino)acetic acid
CID 84747107
2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid
CID 62397627
3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 64528349
methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
CID 62226416
2-(3,4-dimethoxy-2-propan-2-yloxyphenyl)-2-hydroxyacetic acid
CID 117428843
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
3-(2-methoxyphenyl)-2-(2,3,4-trimethoxyphenyl)propanoic acid
CID 112720015
2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 97180338
5-amino-3-methyl-5-(2,3,4-trimethoxyphenyl)pentanoic acid
CID 62942194
(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 78961815

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid?
The IUPAC name of 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid (CID 61001806) is 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid is COc1ccc(C(NCC(C)C)C(=O)O)c(OC)c1OC.
What is the InChIKey of 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid?
The InChIKey is AXMSUHPWNPCWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-9(2)8-16-12(15(17)18)10-6-7-11(19-3)14(21-5)13(10)20-4/h6-7,9,12,16H,8H2,1-5H3,(H,17,18).
What are the key properties of 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid?
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid has a molecular weight of 297.35 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid is sourced from PubChem (CID 61001806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).