4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid

C13H23N3O3 — CID 54925440

IUPAC4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC(=O)N(C)CCC#N
InChIInChI=1S/C13H23N3O3/c1-11(2)16(9-4-6-13(18)19)10-12(17)15(3)8-5-7-14/h11H,4-6,8-10H2,1-3H3,(H,18,19)
InChIKeyJFDQJMHUIYBTDT-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.93
Rot. Bonds9

About 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid

4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid (PubChem CID 54925440) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
PubChem CID54925440
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC(=O)N(C)CCC#N
InChIInChI=1S/C13H23N3O3/c1-11(2)16(9-4-6-13(18)19)10-12(17)15(3)8-5-7-14/h11H,4-6,8-10H2,1-3H3,(H,18,19)
InChIKeyJFDQJMHUIYBTDT-UHFFFAOYSA-N
XLogP0.93
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(diethylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834108
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
N-(2-cyanoethyl)-N-methyl-2-[methyl(1-methylsulfanylpropan-2-yl)amino]acetamide
CID 112692197
3-[cyanomethyl(propan-2-yl)amino]propanoic acid
CID 60838486
N-(2-cyanoethyl)-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
CID 55219777
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-ethylamino]acetic acid
CID 61012153
2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426059
5-amino-N-(2-cyanoethyl)-N,4-dimethylpentanamide
CID 82017217
3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
CID 62036972
4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid
CID 104808716
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid (CID 54925440) is 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)CC(=O)N(C)CCC#N.
What is the InChIKey of 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The InChIKey is JFDQJMHUIYBTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-11(2)16(9-4-6-13(18)19)10-12(17)15(3)8-5-7-14/h11H,4-6,8-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid?
4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid has a molecular weight of 269.34 g/mol, XLogP of 0.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 54925440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).