2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid

C15H23NO5 — CID 61001564

IUPAC2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc(OC)c(C(NCC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C15H23NO5/c1-9(2)8-16-14(15(17)18)10-6-12(20-4)13(21-5)7-11(10)19-3/h6-7,9,14,16H,8H2,1-5H3,(H,17,18)
InChIKeyVBZOCNBWLVEENB-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.08
Rot. Bonds8

About 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid

2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid (PubChem CID 61001564) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
PubChem CID61001564
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc(OC)c(C(NCC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C15H23NO5/c1-9(2)8-16-14(15(17)18)10-6-12(20-4)13(21-5)7-11(10)19-3/h6-7,9,14,16H,8H2,1-5H3,(H,17,18)
InChIKeyVBZOCNBWLVEENB-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-(ethylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43753940
2-(cyclopropylmethylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 61002329
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 61001806
2-(2-methylpropylamino)-2-(2,4,6-trimethoxyphenyl)acetic acid
CID 61001191
methyl 2-(ethylamino)-2-(2,4,5-trimethoxyphenyl)acetate
CID 60785844
(1R)-1-(2,4,5-trimethoxyphenyl)ethanol
CID 163198569
2-methoxy-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 116769401
2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
CID 17389866
4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 79414175
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
3-(ethylamino)-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 65233872
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid?
The IUPAC name of 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid (CID 61001564) is 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid is COc1cc(OC)c(C(NCC(C)C)C(=O)O)cc1OC.
What is the InChIKey of 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid?
The InChIKey is VBZOCNBWLVEENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-9(2)8-16-14(15(17)18)10-6-12(20-4)13(21-5)7-11(10)19-3/h6-7,9,14,16H,8H2,1-5H3,(H,17,18).
What are the key properties of 2-(2-methylpropylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid?
2-(2-methylpropylamino)-2-(2,4,5-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-(2,4,5-trimethoxyphenyl)acetic acid is sourced from PubChem (CID 61001564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).