2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid

C13H16N2O3 — CID 103240670

IUPAC2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-10(13(17)18)7-14-9-12(16)15-8-11-5-3-2-4-6-11/h2-6,14H,1,7-9H2,(H,15,16)(H,17,18)
InChIKeyYJKGHHRRDBAJBS-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.53
Rot. Bonds7

About 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid

2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid (PubChem CID 103240670) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
PubChem CID103240670
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-10(13(17)18)7-14-9-12(16)15-8-11-5-3-2-4-6-11/h2-6,14H,1,7-9H2,(H,15,16)(H,17,18)
InChIKeyYJKGHHRRDBAJBS-UHFFFAOYSA-N
XLogP0.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(2-methylprop-2-enylamino)acetamide
CID 62331341
2-[[2-(benzylamino)-2-oxoethyl]amino]-N-(2-cyanoethyl)acetamide
CID 60972076
N-benzyl-2-(2-phenylethylamino)acetamide
CID 28829660
N-benzyl-2-hydrazinylacetamide
CID 15514349
N-benzyl-2-[[2-(butan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 60971680
N-benzyl-2-(cyclobutylmethylamino)acetamide
CID 43298629
2-(benzylamino)-N-prop-2-enylacetamide
CID 11160015
N-benzyl-2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]amino]acetamide
CID 61488975
N-benzyl-2-(furan-2-ylmethylamino)acetamide
CID 43084380
N-benzyl-2-[(2,3-dihydroxyphenyl)methylamino]acetamide
CID 61317882
N-benzyl-2-[(3-hydroxy-2-methylpropyl)amino]acetamide
CID 65036205
N-benzyl-2-[(2,2-difluoro-3-hydroxypropyl)amino]acetamide
CID 106175936

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid (CID 103240670) is 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid is C=C(CNCC(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid?
The InChIKey is YJKGHHRRDBAJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10(13(17)18)7-14-9-12(16)15-8-11-5-3-2-4-6-11/h2-6,14H,1,7-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid?
2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103240670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).