benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate

C19H21N3O5 — CID 142058223

IUPACbenzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)C(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5/c1-21(12-18(23)27-13-15-5-3-2-4-6-15)19(24)17(20)11-14-7-9-16(10-8-14)22(25)26/h2-10,17H,11-13,20H2,1H3/t17-/m1/s1
InChIKeyMAZLYEYDKIJUCV-QGZVFWFLSA-N
MW371.39 g/mol
LogP1.67
Rot. Bonds8

About benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate

benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate (PubChem CID 142058223) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
PubChem CID142058223
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namebenzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)C(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O5/c1-21(12-18(23)27-13-15-5-3-2-4-6-15)19(24)17(20)11-14-7-9-16(10-8-14)22(25)26/h2-10,17H,11-13,20H2,1H3/t17-/m1/s1
InChIKeyMAZLYEYDKIJUCV-QGZVFWFLSA-N
XLogP1.67
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
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

benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058242
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714509
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 160907290
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
CID 150385913

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate?
The IUPAC name of benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate (CID 142058223) is benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate.
What is the SMILES notation for benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate?
The canonical SMILES for benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate is CN(CC(=O)OCc1ccccc1)C(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate?
The InChIKey is MAZLYEYDKIJUCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-21(12-18(23)27-13-15-5-3-2-4-6-15)19(24)17(20)11-14-7-9-16(10-8-14)22(25)26/h2-10,17H,11-13,20H2,1H3/t17-/m1/s1.
What are the key properties of benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate?
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate has a molecular weight of 371.39 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate is sourced from PubChem (CID 142058223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).