methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate

C18H18N2O5 — CID 40856389

IUPACmethyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-25-18(22)12-15(13-7-3-2-4-8-13)19-17(21)11-14-9-5-6-10-16(14)20(23)24/h2-10,15H,11-12H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyVRUNJWFVKOPSHK-HNNXBMFYSA-N
MW342.35 g/mol
LogP2.56
Rot. Bonds7

About methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate

methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 40856389) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID40856389
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-25-18(22)12-15(13-7-3-2-4-8-13)19-17(21)11-14-9-5-6-10-16(14)20(23)24/h2-10,15H,11-12H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyVRUNJWFVKOPSHK-HNNXBMFYSA-N
XLogP2.56
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.56
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

N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-(2-nitrophenyl)acetamide
CID 43907892
methyl 2-(2-nitrophenyl)acetate
CID 520464
2-(2-nitrophenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 42948492
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
CID 99701429
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 132653987
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 135070767
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(2-nitrophenyl)acetamide
CID 27230247
N-(1-hydroxypropan-2-yl)-2-(2-nitrophenyl)acetamide
CID 43418816

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate (CID 40856389) is methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate is COC(=O)C[C@H](NC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is VRUNJWFVKOPSHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-25-18(22)12-15(13-7-3-2-4-8-13)19-17(21)11-14-9-5-6-10-16(14)20(23)24/h2-10,15H,11-12H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate?
methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 342.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 40856389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).