ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate

C15H22N2O6 — CID 89178665

IUPACethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[C@@H](COOC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O6/c1-4-22-15(18)11(2)16-13(10-23-21-3)9-12-5-7-14(8-6-12)17(19)20/h5-8,11,13,16H,4,9-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyJBMWOVSECSQWCK-WCQYABFASA-N
MW326.35 g/mol
LogP1.63
Rot. Bonds10

About ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate

ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate (PubChem CID 89178665) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate
PubChem CID89178665
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Nameethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[C@@H](COOC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O6/c1-4-22-15(18)11(2)16-13(10-23-21-3)9-12-5-7-14(8-6-12)17(19)20/h5-8,11,13,16H,4,9-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyJBMWOVSECSQWCK-WCQYABFASA-N
XLogP1.63
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[(2S)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate
CID 89178689
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
ethyl 2-(1-phenylbutan-2-ylamino)propanoate
CID 79008142
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate (CID 89178665) is ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate is CCOC(=O)[C@H](C)N[C@@H](COOC)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate?
The InChIKey is JBMWOVSECSQWCK-WCQYABFASA-N. The full InChI is InChI=1S/C15H22N2O6/c1-4-22-15(18)11(2)16-13(10-23-21-3)9-12-5-7-14(8-6-12)17(19)20/h5-8,11,13,16H,4,9-10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate?
ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate has a molecular weight of 326.35 g/mol, XLogP of 1.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2R)-1-methylperoxy-3-(4-nitrophenyl)propan-2-yl]amino]propanoate is sourced from PubChem (CID 89178665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).