2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid

C12H16N2O4 — CID 117013532

IUPAC2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid
SMILESCOC(=O)c1cccc(N(CCN)CC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-18-12(17)9-3-2-4-10(7-9)14(6-5-13)8-11(15)16/h2-4,7H,5-6,8,13H2,1H3,(H,15,16)
InChIKeyNYJAYJPNJRDZBN-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.32
Rot. Bonds6

About 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid

2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid (PubChem CID 117013532) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid
PubChem CID117013532
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid
SMILESCOC(=O)c1cccc(N(CCN)CC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-18-12(17)9-3-2-4-10(7-9)14(6-5-13)8-11(15)16/h2-4,7H,5-6,8,13H2,1H3,(H,15,16)
InChIKeyNYJAYJPNJRDZBN-UHFFFAOYSA-N
XLogP0.32
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid
CID 117013533
methyl 3-(2-aminoethyl)benzoate
CID 10511548
CID 70265363
CID 70265363
CID 159558349
CID 159558349
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid
CID 82320263
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
(3-methoxycarbonyl-N-methylanilino)methanesulfinic acid
CID 174509231
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid?
The IUPAC name of 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid (CID 117013532) is 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid.
What is the SMILES notation for 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid?
The canonical SMILES for 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid is COC(=O)c1cccc(N(CCN)CC(=O)O)c1.
What is the InChIKey of 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid?
The InChIKey is NYJAYJPNJRDZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-12(17)9-3-2-4-10(7-9)14(6-5-13)8-11(15)16/h2-4,7H,5-6,8,13H2,1H3,(H,15,16).
What are the key properties of 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid?
2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid is sourced from PubChem (CID 117013532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).