(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid

C16H13N3O7 — CID 7039897

IUPAC(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O7/c20-15(11-7-12(18(23)24)9-13(8-11)19(25)26)17-14(16(21)22)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,17,20)(H,21,22)/t14-/m1/s1
InChIKeyHMPNOOCHYKCCQH-CQSZACIVSA-N
MW359.29 g/mol
LogP1.93
Rot. Bonds7

About (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid

(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 7039897) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID7039897
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O7/c20-15(11-7-12(18(23)24)9-13(8-11)19(25)26)17-14(16(21)22)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,17,20)(H,21,22)/t14-/m1/s1
InChIKeyHMPNOOCHYKCCQH-CQSZACIVSA-N
XLogP1.93
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.93
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

N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 87094731
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide
CID 3647708
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid (CID 7039897) is (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is HMPNOOCHYKCCQH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13N3O7/c20-15(11-7-12(18(23)24)9-13(8-11)19(25)26)17-14(16(21)22)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,17,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 359.29 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7039897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).