(3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid

C17H18N2O4 — CID 24901602

IUPAC(3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid
SMILESN[C@H](CC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKeyVTMSXGVEMJOFRJ-OAHLLOKOSA-N
MW314.34 g/mol
LogP2.01
Rot. Bonds7

About (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid

(3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid (PubChem CID 24901602) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid
PubChem CID24901602
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid
SMILESN[C@H](CC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKeyVTMSXGVEMJOFRJ-OAHLLOKOSA-N
XLogP2.01
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid?
The IUPAC name of (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid (CID 24901602) is (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid.
What is the SMILES notation for (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid?
The canonical SMILES for (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid is N[C@H](CC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid?
The InChIKey is VTMSXGVEMJOFRJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid?
(3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-oxo-4-(4-phenylmethoxyanilino)butanoic acid is sourced from PubChem (CID 24901602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).