2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid

C13H20N2O2 — CID 156632767

IUPAC2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid
SMILESC[C@@H](N)CCN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H20N2O2/c1-11(14)7-8-15(10-13(16)17)9-12-5-3-2-4-6-12/h2-6,11H,7-10,14H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyYLTZKCKJFOMUDY-LLVKDONJSA-N
MW236.31 g/mol
LogP1.31
Rot. Bonds7

About 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid

2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid (PubChem CID 156632767) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid
PubChem CID156632767
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid
SMILESC[C@@H](N)CCN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H20N2O2/c1-11(14)7-8-15(10-13(16)17)9-12-5-3-2-4-6-12/h2-6,11H,7-10,14H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyYLTZKCKJFOMUDY-LLVKDONJSA-N
XLogP1.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
CID 174596375
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
4-amino-N-benzyl-N-[2-(diethylamino)ethyl]pentanamide;dihydrochloride
CID 120565080
4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
CID 175214762
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
4-(dibenzylamino)-2-ethoxybutanoic acid
CID 130158595
2-[benzyl(4-methoxybutyl)amino]acetic acid
CID 119134936
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
1-[benzyl(2-hydroxyethyl)amino]-3-methylbutan-2-one
CID 79395191
3-amino-N-benzyl-N-propylbutanamide;hydrochloride
CID 119681635
2-[benzyl(ethyl)amino]-N-methyl-N-propan-2-ylacetamide
CID 86908379
N-benzyl-2-[benzyl(ethyl)amino]-N-propan-2-ylacetamide
CID 108998910

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid?
The IUPAC name of 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid (CID 156632767) is 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid.
What is the SMILES notation for 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid?
The canonical SMILES for 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid is C[C@@H](N)CCN(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid?
The InChIKey is YLTZKCKJFOMUDY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-11(14)7-8-15(10-13(16)17)9-12-5-3-2-4-6-12/h2-6,11H,7-10,14H2,1H3,(H,16,17)/t11-/m1/s1.
What are the key properties of 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid?
2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid has a molecular weight of 236.31 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid is sourced from PubChem (CID 156632767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).