[2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate

C25H25N3O7 — CID 25112886

IUPAC[2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate
SMILESCOc1cc(OC(C)=O)c(CN[C@@H](Cc2ccccc2)C(N)=O)c(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H25N3O7/c1-16(29)34-23-13-20(33-2)14-24(35-19-10-8-18(9-11-19)28(31)32)21(23)15-27-22(25(26)30)12-17-6-4-3-5-7-17/h3-11,13-14,22,27H,12,15H2,1-2H3,(H2,26,30)/t22-/m0/s1
InChIKeyZQFJPGLMXFWDKM-QFIPXVFZSA-N
MW479.49 g/mol
LogP3.51
Rot. Bonds11

About [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate

[2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate (PubChem CID 25112886) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate.

Molecular Properties

Compound Name[2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate
PubChem CID25112886
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name[2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate
SMILESCOc1cc(OC(C)=O)c(CN[C@@H](Cc2ccccc2)C(N)=O)c(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H25N3O7/c1-16(29)34-23-13-20(33-2)14-24(35-19-10-8-18(9-11-19)28(31)32)21(23)15-27-22(25(26)30)12-17-6-4-3-5-7-17/h3-11,13-14,22,27H,12,15H2,1-2H3,(H2,26,30)/t22-/m0/s1
InChIKeyZQFJPGLMXFWDKM-QFIPXVFZSA-N
XLogP3.51
TPSA143.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
CID 174370721
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
2-[[4-(2-methoxyphenoxy)phenyl]methylamino]-N-methyl-3-phenylpropanamide
CID 166208983
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
CID 66758581

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate?
The IUPAC name of [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate (CID 25112886) is [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate.
What is the SMILES notation for [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate?
The canonical SMILES for [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate is COc1cc(OC(C)=O)c(CN[C@@H](Cc2ccccc2)C(N)=O)c(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate?
The InChIKey is ZQFJPGLMXFWDKM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-16(29)34-23-13-20(33-2)14-24(35-19-10-8-18(9-11-19)28(31)32)21(23)15-27-22(25(26)30)12-17-6-4-3-5-7-17/h3-11,13-14,22,27H,12,15H2,1-2H3,(H2,26,30)/t22-/m0/s1.
What are the key properties of [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate?
[2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate has a molecular weight of 479.49 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]-5-methoxy-3-(4-nitrophenoxy)phenyl] acetate is sourced from PubChem (CID 25112886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).