(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid

C9H15N3O3 — CID 83194395

IUPAC(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESC[C@H](NCC(=O)N(C)CCC#N)C(=O)O
InChIInChI=1S/C9H15N3O3/c1-7(9(14)15)11-6-8(13)12(2)5-3-4-10/h7,11H,3,5-6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyTUFJFVPJHWOOLG-ZETCQYMHSA-N
MW213.24 g/mol
LogP-0.58
Rot. Bonds6

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

(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 83194395) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID83194395
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESC[C@H](NCC(=O)N(C)CCC#N)C(=O)O
InChIInChI=1S/C9H15N3O3/c1-7(9(14)15)11-6-8(13)12(2)5-3-4-10/h7,11H,3,5-6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyTUFJFVPJHWOOLG-ZETCQYMHSA-N
XLogP-0.58
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
(2S)-2-(2-cyanoethylamino)propanoic acid
CID 54110515
N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60850594
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N-(2-cyanoethyl)-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
CID 55219777
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053
2-(butan-2-ylamino)-N-(2-cyanoethyl)-N-ethylacetamide
CID 60954185
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 61184178
(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 83194262
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-propan-2-yloxyethyl)amino]propanamide
CID 81056168
4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 54925440
N-(2-cyanoethyl)-2-[2-cyanopropyl(ethyl)amino]-N-methylacetamide
CID 54983448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid (CID 83194395) is (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid is C[C@H](NCC(=O)N(C)CCC#N)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is TUFJFVPJHWOOLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-7(9(14)15)11-6-8(13)12(2)5-3-4-10/h7,11H,3,5-6H2,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 213.24 g/mol, XLogP of -0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).