(2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid

C18H18N2O6 — CID 175821167

IUPAC(2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid
SMILESNC(=O)COC(=O)c1ccccc1.NC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/2C9H9NO3/c10-8(11)5-6-3-1-2-4-7(6)9(12)13;10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-4H,5H2,(H2,10,11)(H,12,13);1-5H,6H2,(H2,10,11)
InChIKeyGFOATYKIBOYQND-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.74
Rot. Bonds6

About (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid

(2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid (PubChem CID 175821167) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid
PubChem CID175821167
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid
SMILESNC(=O)COC(=O)c1ccccc1.NC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/2C9H9NO3/c10-8(11)5-6-3-1-2-4-7(6)9(12)13;10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-4H,5H2,(H2,10,11)(H,12,13);1-5H,6H2,(H2,10,11)
InChIKeyGFOATYKIBOYQND-UHFFFAOYSA-N
XLogP0.74
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxoethyl) 2-(phenoxymethyl)benzoate
CID 7949384
2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid
CID 175793695
ethyl benzoate;phthalic acid
CID 159584831
(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609
butyl benzoate;2-butylbenzoic acid
CID 159034222
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670
2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate
CID 3923903
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
2-(benzamidooxymethyl)benzoic acid
CID 87883504

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid?
The IUPAC name of (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid (CID 175821167) is (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid.
What is the SMILES notation for (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid?
The canonical SMILES for (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid is NC(=O)COC(=O)c1ccccc1.NC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid?
The InChIKey is GFOATYKIBOYQND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9NO3/c10-8(11)5-6-3-1-2-4-7(6)9(12)13;10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-4H,5H2,(H2,10,11)(H,12,13);1-5H,6H2,(H2,10,11).
What are the key properties of (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid?
(2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid has a molecular weight of 358.35 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid is sourced from PubChem (CID 175821167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).