ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate

C12H16N2O3 — CID 59756243

IUPACethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)c1ccccc1N
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)8(2)14-11(15)9-6-4-5-7-10(9)13/h4-8H,3,13H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyJXKDEMZBOIBLPX-MRVPVSSYSA-N
MW236.27 g/mol
LogP0.95
Rot. Bonds4

About ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate

ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate (PubChem CID 59756243) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
PubChem CID59756243
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)c1ccccc1N
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)8(2)14-11(15)9-6-4-5-7-10(9)13/h4-8H,3,13H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyJXKDEMZBOIBLPX-MRVPVSSYSA-N
XLogP0.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(ethylamino)benzoyl]amino]propanoate
CID 63108435
(2S)-2-[(2-aminobenzoyl)amino]propanoic acid
CID 25068369
ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate
CID 80717900
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
2-amino-N-pentan-3-ylbenzamide;hydrochloride
CID 119943648
ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
CID 88537650
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
ethyl 2-[(2,5-dibromobenzoyl)amino]propanoate
CID 114372027
2-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 112687775
hexadecyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425550
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
ethyl 2-[(2,5-dichlorobenzoyl)amino]propanoate
CID 61343869

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate?
The IUPAC name of ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate (CID 59756243) is ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)c1ccccc1N.
What is the InChIKey of ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate?
The InChIKey is JXKDEMZBOIBLPX-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-12(16)8(2)14-11(15)9-6-4-5-7-10(9)13/h4-8H,3,13H2,1-2H3,(H,14,15)/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate?
ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate has a molecular weight of 236.27 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate is sourced from PubChem (CID 59756243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).