3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

C11H19N3O3 — CID 54925711

IUPAC3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C11H19N3O3/c1-9(2)14(7-4-11(16)17)8-10(15)13-6-3-5-12/h9H,3-4,6-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyNSAVNVGEXUIQKW-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.20
Rot. Bonds8

About 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 54925711) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID54925711
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C11H19N3O3/c1-9(2)14(7-4-11(16)17)8-10(15)13-6-3-5-12/h9H,3-4,6-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyNSAVNVGEXUIQKW-UHFFFAOYSA-N
XLogP0.20
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[cyanomethyl(propan-2-yl)amino]propanoic acid
CID 60838486
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 54925440
N-(2-cyanoethyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62333195
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
CID 60839580
2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 79269459
3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
CID 62036972
3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
CID 62036211
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid
CID 24707186
N-(2-cyanoethyl)-2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 63286365
N-(2-cyanoethyl)-2-[2-[methyl(propan-2-yl)amino]ethylamino]acetamide
CID 62640317
2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 107440643

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 54925711) is 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CC(=O)NCCC#N.
What is the InChIKey of 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is NSAVNVGEXUIQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-9(2)14(7-4-11(16)17)8-10(15)13-6-3-5-12/h9H,3-4,6-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 54925711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).