ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate

C13H18ClNO3 — CID 170885710

IUPACethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1c(C)c(Cl)cc(C)c1O
InChIInChI=1S/C13H18ClNO3/c1-4-18-13(17)11(15)6-9-8(3)10(14)5-7(2)12(9)16/h5,11,16H,4,6,15H2,1-3H3
InChIKeyZXFWQKDCMRXWOA-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate

ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate (PubChem CID 170885710) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate
PubChem CID170885710
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1c(C)c(Cl)cc(C)c1O
InChIInChI=1S/C13H18ClNO3/c1-4-18-13(17)11(15)6-9-8(3)10(14)5-7(2)12(9)16/h5,11,16H,4,6,15H2,1-3H3
InChIKeyZXFWQKDCMRXWOA-UHFFFAOYSA-N
XLogP2.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate
CID 170885118
ethyl 2-amino-3-(6-amino-2,3-dichlorophenyl)propanoate
CID 131698761
ethyl 2-amino-3-(2-hydroxy-3,4-dimethylphenyl)propanoate
CID 170885706
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 2-amino-3-(10-chloroanthracen-9-yl)propanoate
CID 170885096
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
ethyl 2-amino-3-(4-chloro-2-hydroxy-5-nitrophenyl)propanoate
CID 170885720
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278
ethyl 2-amino-3-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]propanoate
CID 168844177
ethyl 2-amino-3-(10-methylanthracen-9-yl)propanoate
CID 170885097
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate
CID 112694609
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate (CID 170885710) is ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate is CCOC(=O)C(N)Cc1c(C)c(Cl)cc(C)c1O.
What is the InChIKey of ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate?
The InChIKey is ZXFWQKDCMRXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-4-18-13(17)11(15)6-9-8(3)10(14)5-7(2)12(9)16/h5,11,16H,4,6,15H2,1-3H3.
What are the key properties of ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate?
ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate has a molecular weight of 271.74 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate is sourced from PubChem (CID 170885710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).