(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate

C15H14N2O4 — CID 10924141

IUPAC(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4/c16-14(10-11-4-2-1-3-5-11)15(18)21-13-8-6-12(7-9-13)17(19)20/h1-9,14H,10,16H2/t14-/m0/s1
InChIKeyMHDRDPLGSXVGGV-AWEZNQCLSA-N
MW286.29 g/mol
LogP2.07
Rot. Bonds5

About (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate

(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate (PubChem CID 10924141) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
PubChem CID10924141
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O4/c16-14(10-11-4-2-1-3-5-11)15(18)21-13-8-6-12(7-9-13)17(19)20/h1-9,14H,10,16H2/t14-/m0/s1
InChIKeyMHDRDPLGSXVGGV-AWEZNQCLSA-N
XLogP2.07
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(2S)-2-amino-N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-phenylpropanamide
CID 22805898
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate
CID 70629669
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate (CID 10924141) is (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate?
The InChIKey is MHDRDPLGSXVGGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-14(10-11-4-2-1-3-5-11)15(18)21-13-8-6-12(7-9-13)17(19)20/h1-9,14H,10,16H2/t14-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate?
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate has a molecular weight of 286.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 10924141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).