2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid

C14H19N3O8 — CID 146426328

IUPAC2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(N)CN(CC(=O)O)CC(=O)O)c1OC
InChIInChI=1S/C14H19N3O8/c1-24-10-4-3-9(17(22)23)13(14(10)25-2)8(15)5-16(6-11(18)19)7-12(20)21/h3-4,8H,5-7,15H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPKXHHMGXZSZPJN-UHFFFAOYSA-N
MW357.32 g/mol
LogP0.08
Rot. Bonds10

About 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid

2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 146426328) has the molecular formula C14H19N3O8 and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
PubChem CID146426328
Molecular FormulaC14H19N3O8
Molecular Weight357.32 g/mol
Exact Mass357.12
IUPAC Name2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(N)CN(CC(=O)O)CC(=O)O)c1OC
InChIInChI=1S/C14H19N3O8/c1-24-10-4-3-9(17(22)23)13(14(10)25-2)8(15)5-16(6-11(18)19)7-12(20)21/h3-4,8H,5-7,15H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPKXHHMGXZSZPJN-UHFFFAOYSA-N
XLogP0.08
TPSA165.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
(2R)-2-amino-2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)ethanol
CID 66516358
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
2-(6-hydroxy-2-methoxy-3-nitrophenyl)acetic acid
CID 11770181
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide
CID 107491672
ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
CID 21255393
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid (CID 146426328) is 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid is COc1ccc([N+](=O)[O-])c(C(N)CN(CC(=O)O)CC(=O)O)c1OC.
What is the InChIKey of 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is PKXHHMGXZSZPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O8/c1-24-10-4-3-9(17(22)23)13(14(10)25-2)8(15)5-16(6-11(18)19)7-12(20)21/h3-4,8H,5-7,15H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 357.32 g/mol, XLogP of 0.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-2-(2,3-dimethoxy-6-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 146426328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).