2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid

C12H13ClF2N2O4 — CID 107440793

IUPAC2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H13ClF2N2O4/c13-8-1-2-9(21-12(14)15)7(3-8)4-17(5-10(16)18)6-11(19)20/h1-3,12H,4-6H2,(H2,16,18)(H,19,20)
InChIKeyKGHPIIXNFINFIL-UHFFFAOYSA-N
MW322.70 g/mol
LogP1.31
Rot. Bonds8

About 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid (PubChem CID 107440793) has the molecular formula C12H13ClF2N2O4 and a molecular weight of 322.70 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
PubChem CID107440793
Molecular FormulaC12H13ClF2N2O4
Molecular Weight322.70 g/mol
Exact Mass322.05
IUPAC Name2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H13ClF2N2O4/c13-8-1-2-9(21-12(14)15)7(3-8)4-17(5-10(16)18)6-11(19)20/h1-3,12H,4-6H2,(H2,16,18)(H,19,20)
InChIKeyKGHPIIXNFINFIL-UHFFFAOYSA-N
XLogP1.31
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-2-oxoethyl)-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440320
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol
CID 115631731
2-[(5-chloro-2-methoxyphenyl)methyl-(2-methoxyethyl)amino]acetamide
CID 56815803
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
3-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]propanoic acid
CID 170872496
2-[[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-methylamino]acetic acid
CID 122101473
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid (CID 107440793) is 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid is NC(=O)CN(CC(=O)O)Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
The InChIKey is KGHPIIXNFINFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O4/c13-8-1-2-9(21-12(14)15)7(3-8)4-17(5-10(16)18)6-11(19)20/h1-3,12H,4-6H2,(H2,16,18)(H,19,20).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid has a molecular weight of 322.70 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 107440793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).