3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid

C11H15ClN2O3 — CID 116946910

IUPAC3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(C(=O)O)C(N)c1ccc(OC)cc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-14-10(11(15)16)9(13)7-4-3-6(17-2)5-8(7)12/h3-5,9-10,14H,13H2,1-2H3,(H,15,16)
InChIKeyXBLBPZPTFAYXRG-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.02
Rot. Bonds5

About 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid

3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid (PubChem CID 116946910) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid
PubChem CID116946910
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid
SMILESCNC(C(=O)O)C(N)c1ccc(OC)cc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-14-10(11(15)16)9(13)7-4-3-6(17-2)5-8(7)12/h3-5,9-10,14H,13H2,1-2H3,(H,15,16)
InChIKeyXBLBPZPTFAYXRG-UHFFFAOYSA-N
XLogP1.02
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-chloro-4-methoxyphenyl)-2-(methylamino)acetate
CID 116961334
3-(2-chloro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170823843
2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid
CID 82293515
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
1-(2-chloro-4-methoxyphenyl)-2-ethylbutan-1-amine
CID 43561758
2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946359
(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098
2-(2-chloro-4-methoxyphenyl)-2-cyclopentylacetic acid
CID 82487741
2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid (CID 116946910) is 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid is CNC(C(=O)O)C(N)c1ccc(OC)cc1Cl.
What is the InChIKey of 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid?
The InChIKey is XBLBPZPTFAYXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-14-10(11(15)16)9(13)7-4-3-6(17-2)5-8(7)12/h3-5,9-10,14H,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid?
3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid has a molecular weight of 258.70 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 116946910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).