ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate

C20H26N2O3 — CID 145446038

IUPACethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
SMILESCC.CCOC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3.C2H6/c1-2-23-18(22)14-8-10-15(11-9-14)20-17(21)16(19)12-13-6-4-3-5-7-13;1-2/h3-11,16H,2,12,19H2,1H3,(H,20,21);1-2H3/t16-;/m0./s1
InChIKeyFYAJHKXZNMKTDF-NTISSMGPSA-N
MW342.44 g/mol
LogP3.40
Rot. Bonds6

About ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate

ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate (PubChem CID 145446038) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
PubChem CID145446038
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
SMILESCC.CCOC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3.C2H6/c1-2-23-18(22)14-8-10-15(11-9-14)20-17(21)16(19)12-13-6-4-3-5-7-13;1-2/h3-11,16H,2,12,19H2,1H3,(H,20,21);1-2H3/t16-;/m0./s1
InChIKeyFYAJHKXZNMKTDF-NTISSMGPSA-N
XLogP3.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
CID 174598628
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
CID 81088417
5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid
CID 154487375
ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate
CID 57174211
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate (CID 145446038) is ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate is CC.CCOC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate?
The InChIKey is FYAJHKXZNMKTDF-NTISSMGPSA-N. The full InChI is InChI=1S/C18H20N2O3.C2H6/c1-2-23-18(22)14-8-10-15(11-9-14)20-17(21)16(19)12-13-6-4-3-5-7-13;1-2/h3-11,16H,2,12,19H2,1H3,(H,20,21);1-2H3/t16-;/m0./s1.
What are the key properties of ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate?
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate has a molecular weight of 342.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 145446038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).