2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid

C19H21NO4 — CID 10711290

IUPAC2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCCOC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO4/c1-2-24-19(23)20(14-16-11-7-4-8-12-16)17(18(21)22)13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,21,22)
InChIKeyTVSYGZSJWXKICN-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.34
Rot. Bonds7

About 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid

2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 10711290) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID10711290
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCCOC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO4/c1-2-24-19(23)20(14-16-11-7-4-8-12-16)17(18(21)22)13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,21,22)
InChIKeyTVSYGZSJWXKICN-UHFFFAOYSA-N
XLogP3.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate
CID 57341722
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
(2R)-2-[benzyl(propanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741850
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid
CID 174403193
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid (CID 10711290) is 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid is CCOC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is TVSYGZSJWXKICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-24-19(23)20(14-16-11-7-4-8-12-16)17(18(21)22)13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,21,22).
What are the key properties of 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid?
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10711290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).