ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate

C11H14N2O5 — CID 3088540

IUPACethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
SMILESCCOC(=O)[C@@H](N)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H14N2O5/c1-2-18-11(15)9(12)6-7-5-8(13(16)17)3-4-10(7)14/h3-5,9,14H,2,6,12H2,1H3/t9-/m0/s1
InChIKeyIALIZCLEBBBDHH-VIFPVBQESA-N
MW254.24 g/mol
LogP0.73
Rot. Bonds5

About ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate

ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate (PubChem CID 3088540) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
PubChem CID3088540
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
SMILESCCOC(=O)[C@@H](N)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H14N2O5/c1-2-18-11(15)9(12)6-7-5-8(13(16)17)3-4-10(7)14/h3-5,9,14H,2,6,12H2,1H3/t9-/m0/s1
InChIKeyIALIZCLEBBBDHH-VIFPVBQESA-N
XLogP0.73
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.73
H-Bond Donors ≤ 52
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 ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)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

ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 86133997
ethyl 2-amino-3-(4-chloro-2-hydroxy-5-nitrophenyl)propanoate
CID 170885720
ethyl 2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 62962945
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179
ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
CID 83194771
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate (CID 3088540) is ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate is CCOC(=O)[C@@H](N)Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate?
The InChIKey is IALIZCLEBBBDHH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-18-11(15)9(12)6-7-5-8(13(16)17)3-4-10(7)14/h3-5,9,14H,2,6,12H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate?
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate has a molecular weight of 254.24 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate is sourced from PubChem (CID 3088540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).