(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid

C18H25NO6 — CID 57189999

IUPAC(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
SMILESCCOC(=O)c1ccc(CCC(N[C@@H](C)C(=O)O)C(=O)OCC)cc1
InChIInChI=1S/C18H25NO6/c1-4-24-17(22)14-9-6-13(7-10-14)8-11-15(18(23)25-5-2)19-12(3)16(20)21/h6-7,9-10,12,15,19H,4-5,8,11H2,1-3H3,(H,20,21)/t12-,15?/m0/s1
InChIKeyTVTUYGRIWYUENF-SFVWDYPZSA-N
MW351.40 g/mol
LogP1.79
Rot. Bonds10

About (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid

(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid (PubChem CID 57189999) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
PubChem CID57189999
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
SMILESCCOC(=O)c1ccc(CCC(N[C@@H](C)C(=O)O)C(=O)OCC)cc1
InChIInChI=1S/C18H25NO6/c1-4-24-17(22)14-9-6-13(7-10-14)8-11-15(18(23)25-5-2)19-12(3)16(20)21/h6-7,9-10,12,15,19H,4-5,8,11H2,1-3H3,(H,20,21)/t12-,15?/m0/s1
InChIKeyTVTUYGRIWYUENF-SFVWDYPZSA-N
XLogP1.79
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid with MolForge

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Related Compounds

ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoic acid
CID 13258848
(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 41092480
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-octylbenzoate
CID 19591720
ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 13389811
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid (CID 57189999) is (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid is CCOC(=O)c1ccc(CCC(N[C@@H](C)C(=O)O)C(=O)OCC)cc1.
What is the InChIKey of (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid?
The InChIKey is TVTUYGRIWYUENF-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H25NO6/c1-4-24-17(22)14-9-6-13(7-10-14)8-11-15(18(23)25-5-2)19-12(3)16(20)21/h6-7,9-10,12,15,19H,4-5,8,11H2,1-3H3,(H,20,21)/t12-,15?/m0/s1.
What are the key properties of (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid?
(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid is sourced from PubChem (CID 57189999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).