(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane

C17H17N3O7 — CID 144760970

IUPAC(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
SMILESCC.O=C(N[C@H](C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O7.C2H6/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25;1-2/h1-8,13H,(H,16,19)(H,20,21);1-2H3/t13-;/m0./s1
InChIKeyHYEDLADFVRNPKK-ZOWNYOTGSA-N
MW375.34 g/mol
LogP3.08
Rot. Bonds6

About (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane

(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane (PubChem CID 144760970) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane.

Molecular Properties

Compound Name(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
PubChem CID144760970
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
SMILESCC.O=C(N[C@H](C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O7.C2H6/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25;1-2/h1-8,13H,(H,16,19)(H,20,21);1-2H3/t13-;/m0./s1
InChIKeyHYEDLADFVRNPKK-ZOWNYOTGSA-N
XLogP3.08
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
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

methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid
CID 14025295
(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid
CID 87094828
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
(2R)-2-[(3,5-dibromobenzoyl)amino]-2-phenylacetic acid
CID 107971317
[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 135049945
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 86346010
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane?
The IUPAC name of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane (CID 144760970) is (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane.
What is the SMILES notation for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane?
The canonical SMILES for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane is CC.O=C(N[C@H](C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane?
The InChIKey is HYEDLADFVRNPKK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H11N3O7.C2H6/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25;1-2/h1-8,13H,(H,16,19)(H,20,21);1-2H3/t13-;/m0./s1.
What are the key properties of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane?
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane has a molecular weight of 375.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane is sourced from PubChem (CID 144760970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).