(2S)-2,4-diamino-2-benzylbutanoic acid

C11H16N2O2 — CID 70154199

IUPAC(2S)-2,4-diamino-2-benzylbutanoic acid
SMILESNCC[C@@](N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H16N2O2/c12-7-6-11(13,10(14)15)8-9-4-2-1-3-5-9/h1-5H,6-8,12-13H2,(H,14,15)/t11-/m1/s1
InChIKeyXQEVCEFIQOZRNM-LLVKDONJSA-N
MW208.26 g/mol
LogP0.36
Rot. Bonds5

About (2S)-2,4-diamino-2-benzylbutanoic acid

(2S)-2,4-diamino-2-benzylbutanoic acid (PubChem CID 70154199) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S)-2,4-diamino-2-benzylbutanoic acid.

Molecular Properties

Compound Name(2S)-2,4-diamino-2-benzylbutanoic acid
PubChem CID70154199
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(2S)-2,4-diamino-2-benzylbutanoic acid
SMILESNCC[C@@](N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H16N2O2/c12-7-6-11(13,10(14)15)8-9-4-2-1-3-5-9/h1-5H,6-8,12-13H2,(H,14,15)/t11-/m1/s1
InChIKeyXQEVCEFIQOZRNM-LLVKDONJSA-N
XLogP0.36
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
2-amino-2-benzylpentanoic acid
CID 24974249
2,4-diamino-2-(2-phenylethoxymethyl)butanoic acid
CID 70350872
5-amino-2,2-dibenzylpentanoic acid
CID 175429444
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
ethyl 2-amino-2-benzylbutanoate
CID 10857051
3-amino-3-benzylheptan-4-one;hydrochloride
CID 174586501

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diamino-2-benzylbutanoic acid?
The IUPAC name of (2S)-2,4-diamino-2-benzylbutanoic acid (CID 70154199) is (2S)-2,4-diamino-2-benzylbutanoic acid.
What is the SMILES notation for (2S)-2,4-diamino-2-benzylbutanoic acid?
The canonical SMILES for (2S)-2,4-diamino-2-benzylbutanoic acid is NCC[C@@](N)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2,4-diamino-2-benzylbutanoic acid?
The InChIKey is XQEVCEFIQOZRNM-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-7-6-11(13,10(14)15)8-9-4-2-1-3-5-9/h1-5H,6-8,12-13H2,(H,14,15)/t11-/m1/s1.
What are the key properties of (2S)-2,4-diamino-2-benzylbutanoic acid?
(2S)-2,4-diamino-2-benzylbutanoic acid has a molecular weight of 208.26 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diamino-2-benzylbutanoic acid is sourced from PubChem (CID 70154199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).