2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid

C13H15ClN2O5 — CID 51040154

IUPAC2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CN(C)CC(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-16(7-12(18)19)6-11(17)15-10-4-3-8(14)5-9(10)13(20)21-2/h3-5H,6-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyYOQWYHSQIQBGAO-UHFFFAOYSA-N
MW314.73 g/mol
LogP1.08
Rot. Bonds6

About 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid

2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid (PubChem CID 51040154) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
PubChem CID51040154
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CN(C)CC(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-16(7-12(18)19)6-11(17)15-10-4-3-8(14)5-9(10)13(20)21-2/h3-5H,6-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyYOQWYHSQIQBGAO-UHFFFAOYSA-N
XLogP1.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
CID 51040804
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986545
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
2-[[2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoic acid
CID 67165287
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid
CID 43442478
methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylamino]acetate
CID 60660360
methyl 5-chloro-2-[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]benzoate
CID 102655772
2-[[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9222334
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid (CID 51040154) is 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid is COC(=O)c1cc(Cl)ccc1NC(=O)CN(C)CC(=O)O.
What is the InChIKey of 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is YOQWYHSQIQBGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-16(7-12(18)19)6-11(17)15-10-4-3-8(14)5-9(10)13(20)21-2/h3-5H,6-7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid?
2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 314.73 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 51040154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).