methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate

C19H20N4O8 — CID 3697302

IUPACmethyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O8/c1-31-19(26)15(9-12-5-3-2-4-6-12)21-18(25)16(11-24)20-14-8-7-13(22(27)28)10-17(14)23(29)30/h2-8,10,15-16,20,24H,9,11H2,1H3,(H,21,25)
InChIKeyJNPDFZKLVBIOEH-UHFFFAOYSA-N
MW432.39 g/mol
LogP1.18
Rot. Bonds10

About methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate

methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate (PubChem CID 3697302) has the molecular formula C19H20N4O8 and a molecular weight of 432.39 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
PubChem CID3697302
Molecular FormulaC19H20N4O8
Molecular Weight432.39 g/mol
Exact Mass432.13
IUPAC Namemethyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O8/c1-31-19(26)15(9-12-5-3-2-4-6-12)21-18(25)16(11-24)20-14-8-7-13(22(27)28)10-17(14)23(29)30/h2-8,10,15-16,20,24H,9,11H2,1H3,(H,21,25)
InChIKeyJNPDFZKLVBIOEH-UHFFFAOYSA-N
XLogP1.18
TPSA173.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
CID 610925
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
(2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-[4-(2,4-dinitrophenoxy)phenyl]propanoyl]amino]-5-oxopentanoic acid
CID 70789020
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate (CID 3697302) is methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)C(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The InChIKey is JNPDFZKLVBIOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O8/c1-31-19(26)15(9-12-5-3-2-4-6-12)21-18(25)16(11-24)20-14-8-7-13(22(27)28)10-17(14)23(29)30/h2-8,10,15-16,20,24H,9,11H2,1H3,(H,21,25).
What are the key properties of methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate has a molecular weight of 432.39 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3697302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).