2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid

C14H17ClN2O4 — CID 66935100

IUPAC2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1C=C(CN(C)C(=O)CN)C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-17(13(18)7-16)8-10(14(19)20)5-9-6-11(15)3-4-12(9)21-2/h3-6H,7-8,16H2,1-2H3,(H,19,20)
InChIKeyUEDPUVHELCDZBL-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.23
Rot. Bonds6

About 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid

2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid (PubChem CID 66935100) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
PubChem CID66935100
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1C=C(CN(C)C(=O)CN)C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-17(13(18)7-16)8-10(14(19)20)5-9-6-11(15)3-4-12(9)21-2/h3-6H,7-8,16H2,1-2H3,(H,19,20)
InChIKeyUEDPUVHELCDZBL-UHFFFAOYSA-N
XLogP1.23
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 123818408
tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate
CID 87209656
3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 91209967
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 55875195
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 9014966
4-chloro-2-[(Z)-2-chloro-2-nitroethenyl]-1-methoxybenzene
CID 10658158
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
CID 43092874
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
N'-(5-chloro-2-methoxyphenyl)-N'-methylmethanediamine
CID 115225518
(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 75534745
N-(3-amino-2,2-dimethylpropyl)-2-(5-chloro-2-methoxyphenyl)-N-methylacetamide
CID 119652426

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid (CID 66935100) is 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid is COc1ccc(Cl)cc1C=C(CN(C)C(=O)CN)C(=O)O.
What is the InChIKey of 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid?
The InChIKey is UEDPUVHELCDZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-17(13(18)7-16)8-10(14(19)20)5-9-6-11(15)3-4-12(9)21-2/h3-6H,7-8,16H2,1-2H3,(H,19,20).
What are the key properties of 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid?
2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid has a molecular weight of 312.75 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 66935100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).