3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride

C12H16ClNO4 — CID 174330958

IUPAC3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCCOC(=O)NC(CC(=O)O)c1ccccc1.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-2-17-12(16)13-10(8-11(14)15)9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15);1H
InChIKeyGJTSOIRYPDTTAG-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.37
Rot. Bonds5

About 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride

3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride (PubChem CID 174330958) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
PubChem CID174330958
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCCOC(=O)NC(CC(=O)O)c1ccccc1.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-2-17-12(16)13-10(8-11(14)15)9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15);1H
InChIKeyGJTSOIRYPDTTAG-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
[(2R)-2-(ethoxycarbonylamino)-2-phenylethyl] ethyl carbonate
CID 102239022
ethyl N-[(1R)-3-(2-methoxyethylamino)-3-oxo-1-phenylpropyl]carbamate
CID 126007455
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548
ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
CID 69129442
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride (CID 174330958) is 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride is CCOC(=O)NC(CC(=O)O)c1ccccc1.Cl.
What is the InChIKey of 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride?
The InChIKey is GJTSOIRYPDTTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.ClH/c1-2-17-12(16)13-10(8-11(14)15)9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15);1H.
What are the key properties of 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride?
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 174330958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).