(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid

C14H20N2O4 — CID 57325176

IUPAC(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)C(Cc1ccc(N)cc1)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-20-14(19)12(16-9(2)13(17)18)8-10-4-6-11(15)7-5-10/h4-7,9,12,16H,3,8,15H2,1-2H3,(H,17,18)/t9-,12?/m0/s1
InChIKeyVTDXLJLDKLZDBD-QHGLUPRGSA-N
MW280.32 g/mol
LogP0.81
Rot. Bonds7

About (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid

(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 57325176) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID57325176
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)C(Cc1ccc(N)cc1)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-20-14(19)12(16-9(2)13(17)18)8-10-4-6-11(15)7-5-10/h4-7,9,12,16H,3,8,15H2,1-2H3,(H,17,18)/t9-,12?/m0/s1
InChIKeyVTDXLJLDKLZDBD-QHGLUPRGSA-N
XLogP0.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
CID 57189999
(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 41092480
2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoic acid
CID 13258848
2-[1-(4-aminophenyl)propan-2-ylamino]pentanoic acid
CID 82257201
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
ethyl 3-(4-hydroxyphenyl)-2-(1-phenylethylamino)propanoate
CID 18692564
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid
CID 164810275
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid (CID 57325176) is (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid is CCOC(=O)C(Cc1ccc(N)cc1)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is VTDXLJLDKLZDBD-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-20-14(19)12(16-9(2)13(17)18)8-10-4-6-11(15)7-5-10/h4-7,9,12,16H,3,8,15H2,1-2H3,(H,17,18)/t9-,12?/m0/s1.
What are the key properties of (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 57325176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).