methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate

C13H18N2O4 — CID 118442920

IUPACmethyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
SMILESCOC(=O)[C@@H](C)C[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(13(16)19-2)7-11(14)8-10-3-5-12(6-4-10)15(17)18/h3-6,9,11H,7-8,14H2,1-2H3/t9-,11+/m0/s1
InChIKeyAIXXGPOSRBGBEY-GXSJLCMTSA-N
MW266.30 g/mol
LogP1.66
Rot. Bonds6

About methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate

methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate (PubChem CID 118442920) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
PubChem CID118442920
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
SMILESCOC(=O)[C@@H](C)C[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(13(16)19-2)7-11(14)8-10-3-5-12(6-4-10)15(17)18/h3-6,9,11H,7-8,14H2,1-2H3/t9-,11+/m0/s1
InChIKeyAIXXGPOSRBGBEY-GXSJLCMTSA-N
XLogP1.66
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.66
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'}

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Related Compounds

methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
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
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methyl 2-isocyanato-3-(4-nitrophenyl)propanoate
CID 19752565
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate?
The IUPAC name of methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate (CID 118442920) is methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate.
What is the SMILES notation for methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate?
The canonical SMILES for methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate is COC(=O)[C@@H](C)C[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate?
The InChIKey is AIXXGPOSRBGBEY-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(13(16)19-2)7-11(14)8-10-3-5-12(6-4-10)15(17)18/h3-6,9,11H,7-8,14H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate?
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate has a molecular weight of 266.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate is sourced from PubChem (CID 118442920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).