(2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid

C10H11Cl2NO2 — CID 11962229

IUPAC(2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid
SMILESNC[C@H](Cc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C10H11Cl2NO2/c11-8-1-2-9(12)6(4-8)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m0/s1
InChIKeyBNHFUDORBVXBPC-ZETCQYMHSA-N
MW248.11 g/mol
LogP2.20
Rot. Bonds4

About (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid

(2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid (PubChem CID 11962229) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid
PubChem CID11962229
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name(2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid
SMILESNC[C@H](Cc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C10H11Cl2NO2/c11-8-1-2-9(12)6(4-8)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m0/s1
InChIKeyBNHFUDORBVXBPC-ZETCQYMHSA-N
XLogP2.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid (CID 11962229) is (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid is NC[C@H](Cc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid?
The InChIKey is BNHFUDORBVXBPC-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c11-8-1-2-9(12)6(4-8)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid?
(2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid has a molecular weight of 248.11 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-3-(2,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 11962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).