ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate

C14H20N2O5 — CID 130374455

IUPACethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate
SMILESCCOC(=O)C(C)C[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-3-21-14(18)9(2)6-11(15)7-10-4-5-13(17)12(8-10)16(19)20/h4-5,8-9,11,17H,3,6-7,15H2,1-2H3/t9?,11-/m1/s1
InChIKeyYKNPBKMDGXEPJJ-HCCKASOXSA-N
MW296.32 g/mol
LogP1.76
Rot. Bonds7

About ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate

ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate (PubChem CID 130374455) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate
PubChem CID130374455
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate
SMILESCCOC(=O)C(C)C[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-3-21-14(18)9(2)6-11(15)7-10-4-5-13(17)12(8-10)16(19)20/h4-5,8-9,11,17H,3,6-7,15H2,1-2H3/t9?,11-/m1/s1
InChIKeyYKNPBKMDGXEPJJ-HCCKASOXSA-N
XLogP1.76
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.76
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'}

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Related Compounds

4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid
CID 87235623
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
CID 134497741

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate?
The IUPAC name of ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate (CID 130374455) is ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate.
What is the SMILES notation for ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate?
The canonical SMILES for ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate is CCOC(=O)C(C)C[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate?
The InChIKey is YKNPBKMDGXEPJJ-HCCKASOXSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-21-14(18)9(2)6-11(15)7-10-4-5-13(17)12(8-10)16(19)20/h4-5,8-9,11,17H,3,6-7,15H2,1-2H3/t9?,11-/m1/s1.
What are the key properties of ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate?
ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate has a molecular weight of 296.32 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate is sourced from PubChem (CID 130374455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).