acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate

C17H16N2O5 — CID 174367935

IUPACacetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate
SMILESCC(=O)OC(=O)C[C@](N)(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-12(20)24-16(21)11-17(18,13-6-3-2-4-7-13)14-8-5-9-15(10-14)19(22)23/h2-10H,11,18H2,1H3/t17-/m0/s1
InChIKeyFTPOHPBBWFVBSB-KRWDZBQOSA-N
MW328.32 g/mol
LogP2.28
Rot. Bonds5

About acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate

acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate (PubChem CID 174367935) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Nameacetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate
PubChem CID174367935
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameacetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate
SMILESCC(=O)OC(=O)C[C@](N)(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-12(20)24-16(21)11-17(18,13-6-3-2-4-7-13)14-8-5-9-15(10-14)19(22)23/h2-10H,11,18H2,1H3/t17-/m0/s1
InChIKeyFTPOHPBBWFVBSB-KRWDZBQOSA-N
XLogP2.28
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(3-nitrophenyl)-diphenylmethanol
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N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide
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nitrobenzene;propanamide
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2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
1-(3-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373825
acetic acid;benzene;nitrobenzene;propane
CID 91358448
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1,3-dinitrobenzene;methyl benzoate
CID 174443884
(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate
CID 59286407

Frequently Asked Questions

What is the IUPAC name of acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate?
The IUPAC name of acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate (CID 174367935) is acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate.
What is the SMILES notation for acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate?
The canonical SMILES for acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate is CC(=O)OC(=O)C[C@](N)(c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate?
The InChIKey is FTPOHPBBWFVBSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-12(20)24-16(21)11-17(18,13-6-3-2-4-7-13)14-8-5-9-15(10-14)19(22)23/h2-10H,11,18H2,1H3/t17-/m0/s1.
What are the key properties of acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate?
acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate has a molecular weight of 328.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (3S)-3-amino-3-(3-nitrophenyl)-3-phenylpropanoate is sourced from PubChem (CID 174367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).