(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid

C11H16N2O3 — CID 129462911

IUPAC(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc([C@@H](N)C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H16N2O3/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-5,9-10H,6,12-13H2,1H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyMFPGGPHTGGNYLI-UWVGGRQHSA-N
MW224.26 g/mol
LogP0.50
Rot. Bonds5

About (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid

(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid (PubChem CID 129462911) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
PubChem CID129462911
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc([C@@H](N)C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H16N2O3/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-5,9-10H,6,12-13H2,1H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyMFPGGPHTGGNYLI-UWVGGRQHSA-N
XLogP0.50
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid
CID 116942627
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2,4-diamino-4-(6-methylnaphthalen-2-yl)butanoic acid
CID 116942743
4-amino-2-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)butanoic acid
CID 67568099
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
1-(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 70626122
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
2-amino-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 175245941

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid?
The IUPAC name of (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid (CID 129462911) is (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid is COc1ccc([C@@H](N)C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid?
The InChIKey is MFPGGPHTGGNYLI-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-16-8-4-2-7(3-5-8)9(12)6-10(13)11(14)15/h2-5,9-10H,6,12-13H2,1H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid?
(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 129462911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).