methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate

C25H34N4O9 — CID 159022172

IUPACmethane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
SMILESC.COC(=O)[C@@H](Cc1ccc(NO)cc1)NC(C)=O.COC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C12H14N2O5.C12H16N2O4.CH4/c1-8(15)13-11(12(16)19-2)7-9-3-5-10(6-4-9)14(17)18;1-8(15)13-11(12(16)18-2)7-9-3-5-10(14-17)6-4-9;/h3-6,11H,7H2,1-2H3,(H,13,15);3-6,11,14,17H,7H2,1-2H3,(H,13,15);1H4/t2*11-;/m11./s1
InChIKeyJTVITVKKLVFYCK-ZVRYYDNZSA-N
MW534.57 g/mol
LogP2.16
Rot. Bonds10

About methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate

methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate (PubChem CID 159022172) has the molecular formula C25H34N4O9 and a molecular weight of 534.57 g/mol. Its IUPAC name is methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
PubChem CID159022172
Molecular FormulaC25H34N4O9
Molecular Weight534.57 g/mol
Exact Mass534.23
IUPAC Namemethane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
SMILESC.COC(=O)[C@@H](Cc1ccc(NO)cc1)NC(C)=O.COC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C12H14N2O5.C12H16N2O4.CH4/c1-8(15)13-11(12(16)19-2)7-9-3-5-10(6-4-9)14(17)18;1-8(15)13-11(12(16)18-2)7-9-3-5-10(14-17)6-4-9;/h3-6,11H,7H2,1-2H3,(H,13,15);3-6,11,14,17H,7H2,1-2H3,(H,13,15);1H4/t2*11-;/m11./s1
InChIKeyJTVITVKKLVFYCK-ZVRYYDNZSA-N
XLogP2.16
TPSA186.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl 2-acetamido-3-(4-nitrophenoxy)propanoate
CID 65441583
methyl 2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-2-methylpropanoate
CID 102347201
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
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 (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate?
The IUPAC name of methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate (CID 159022172) is methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate is C.COC(=O)[C@@H](Cc1ccc(NO)cc1)NC(C)=O.COC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O.
What is the InChIKey of methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate?
The InChIKey is JTVITVKKLVFYCK-ZVRYYDNZSA-N. The full InChI is InChI=1S/C12H14N2O5.C12H16N2O4.CH4/c1-8(15)13-11(12(16)19-2)7-9-3-5-10(6-4-9)14(17)18;1-8(15)13-11(12(16)18-2)7-9-3-5-10(14-17)6-4-9;/h3-6,11H,7H2,1-2H3,(H,13,15);3-6,11,14,17H,7H2,1-2H3,(H,13,15);1H4/t2*11-;/m11./s1.
What are the key properties of methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate?
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate has a molecular weight of 534.57 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 159022172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).