2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid

C7H13N3O2 — CID 65444022

IUPAC2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
SMILESCN(CCC#N)CC(N)C(=O)O
InChIInChI=1S/C7H13N3O2/c1-10(4-2-3-8)5-6(9)7(11)12/h6H,2,4-5,9H2,1H3,(H,11,12)
InChIKeyKAZPAYJTAKEMGL-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.76
Rot. Bonds5

About 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid

2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid (PubChem CID 65444022) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
PubChem CID65444022
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
SMILESCN(CCC#N)CC(N)C(=O)O
InChIInChI=1S/C7H13N3O2/c1-10(4-2-3-8)5-6(9)7(11)12/h6H,2,4-5,9H2,1H3,(H,11,12)
InChIKeyKAZPAYJTAKEMGL-UHFFFAOYSA-N
XLogP-0.76
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride
CID 90471472
methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate
CID 65444021
2-amino-3-[2-cyclopentylethyl(methyl)amino]propanoic acid
CID 115240935
2-amino-4-[methyl(2-methylpropyl)amino]butanoic acid
CID 63028227
2-amino-N-(2-cyanoethyl)-N-methylbutanediamide
CID 60848278
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053
2-[2-cyanoethyl(methyl)amino]butanoic acid
CID 43808967
(2S)-2-amino-N-(2-cyanoethyl)-N,3-dimethylpentanamide
CID 61174046
(2R)-2-amino-N,N-bis(2-cyanoethyl)-4-methylpentanamide
CID 93376202
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
3-aminopropanenitrile;(2S)-2-aminopropanoic acid
CID 175327716

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid?
The IUPAC name of 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid (CID 65444022) is 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid is CN(CCC#N)CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid?
The InChIKey is KAZPAYJTAKEMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-10(4-2-3-8)5-6(9)7(11)12/h6H,2,4-5,9H2,1H3,(H,11,12).
What are the key properties of 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid?
2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid has a molecular weight of 171.20 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid is sourced from PubChem (CID 65444022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).