2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid

C14H20ClNO4 — CID 122043927

IUPAC2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCCOc1cc(CN(CC(=O)O)C(C)C)cc(Cl)c1O
InChIInChI=1S/C14H20ClNO4/c1-4-20-12-6-10(5-11(15)14(12)19)7-16(9(2)3)8-13(17)18/h5-6,9,19H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyUABIUDDWHCWDHB-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.74
Rot. Bonds7

About 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid

2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 122043927) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID122043927
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCCOc1cc(CN(CC(=O)O)C(C)C)cc(Cl)c1O
InChIInChI=1S/C14H20ClNO4/c1-4-20-12-6-10(5-11(15)14(12)19)7-16(9(2)3)8-13(17)18/h5-6,9,19H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyUABIUDDWHCWDHB-UHFFFAOYSA-N
XLogP2.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043970
2-[(4-ethoxy-3-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 122043954
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
2-[(3-bromo-4-chlorophenyl)methyl-propan-2-ylamino]acetic acid
CID 83240855
2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043863
2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid
CID 65057535
3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
CID 83953274
2-[(4-butoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043977
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
4-amino-2-chloro-6-ethoxyphenol
CID 86120469

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid (CID 122043927) is 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid is CCOc1cc(CN(CC(=O)O)C(C)C)cc(Cl)c1O.
What is the InChIKey of 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is UABIUDDWHCWDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-4-20-12-6-10(5-11(15)14(12)19)7-16(9(2)3)8-13(17)18/h5-6,9,19H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid?
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 301.77 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122043927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).