(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid

C13H15N3O3 — CID 83194262

IUPAC(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid
SMILESC[C@@H](NCC(=O)N(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-10(13(18)19)15-9-12(17)16(8-7-14)11-5-3-2-4-6-11/h2-6,10,15H,8-9H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyQZVRWKDHQJHFLS-SNVBAGLBSA-N
MW261.28 g/mol
LogP0.61
Rot. Bonds6

About (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid

(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid (PubChem CID 83194262) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid
PubChem CID83194262
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid
SMILESC[C@@H](NCC(=O)N(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-10(13(18)19)15-9-12(17)16(8-7-14)11-5-3-2-4-6-11/h2-6,10,15H,8-9H2,1H3,(H,18,19)/t10-/m1/s1
InChIKeyQZVRWKDHQJHFLS-SNVBAGLBSA-N
XLogP0.61
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[1-hydroxypropan-2-yl(methyl)amino]-N-phenylacetamide
CID 104554133
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789852
2-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467078
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326562
(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
N-(cyanomethyl)-2-[ethyl(2-hydroxyethyl)amino]-N-phenylacetamide
CID 60685943
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid
CID 83194395
N-(cyanomethyl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-phenylacetamide
CID 107485643

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid (CID 83194262) is (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid is C[C@@H](NCC(=O)N(CC#N)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is QZVRWKDHQJHFLS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10(13(18)19)15-9-12(17)16(8-7-14)11-5-3-2-4-6-11/h2-6,10,15H,8-9H2,1H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid?
(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).