methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate

C16H16N2O5 — CID 70304530

IUPACmethyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O5/c1-22-16(19)15(17)10-11-2-6-13(7-3-11)23-14-8-4-12(5-9-14)18(20)21/h2-9,15H,10,17H2,1H3/t15-/m0/s1
InChIKeyKSTYNVWEZGMJTH-HNNXBMFYSA-N
MW316.31 g/mol
LogP2.43
Rot. Bonds6

About methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate (PubChem CID 70304530) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
PubChem CID70304530
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O5/c1-22-16(19)15(17)10-11-2-6-13(7-3-11)23-14-8-4-12(5-9-14)18(20)21/h2-9,15H,10,17H2,1H3/t15-/m0/s1
InChIKeyKSTYNVWEZGMJTH-HNNXBMFYSA-N
XLogP2.43
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate
CID 169444744
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate (CID 70304530) is methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate?
The InChIKey is KSTYNVWEZGMJTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-22-16(19)15(17)10-11-2-6-13(7-3-11)23-14-8-4-12(5-9-14)18(20)21/h2-9,15H,10,17H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate has a molecular weight of 316.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate is sourced from PubChem (CID 70304530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).