[2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate

C15H19N3O6 — CID 59374931

IUPAC[2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate
SMILESCCC(=O)N(C)c1cc([N+](=O)[O-])ccc1OC(=O)CCNC(C)=O
InChIInChI=1S/C15H19N3O6/c1-4-14(20)17(3)12-9-11(18(22)23)5-6-13(12)24-15(21)7-8-16-10(2)19/h5-6,9H,4,7-8H2,1-3H3,(H,16,19)
InChIKeyQTYPUGBUXXVQSQ-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.40
Rot. Bonds7

About [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate

[2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate (PubChem CID 59374931) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate
PubChem CID59374931
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name[2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate
SMILESCCC(=O)N(C)c1cc([N+](=O)[O-])ccc1OC(=O)CCNC(C)=O
InChIInChI=1S/C15H19N3O6/c1-4-14(20)17(3)12-9-11(18(22)23)5-6-13(12)24-15(21)7-8-16-10(2)19/h5-6,9H,4,7-8H2,1-3H3,(H,16,19)
InChIKeyQTYPUGBUXXVQSQ-UHFFFAOYSA-N
XLogP1.40
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-N-methylpropanamide
CID 59167877
2-(dimethylamino)-N-(2-methoxy-5-nitrophenyl)-N-methylacetamide
CID 18980103
N-[2-[2-(2-acetamidoethoxy)-4-nitrophenoxy]ethyl]acetamide
CID 5311932
N-(2-methoxy-5-nitrophenyl)propanehydrazide
CID 71146725
(2-chloro-4-nitrophenyl) 3-benzamidopropanoate
CID 16551848
(2,4-dinitrophenyl) pentanoate
CID 71404931
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
CID 133467157
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate?
The IUPAC name of [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate (CID 59374931) is [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate?
The canonical SMILES for [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate is CCC(=O)N(C)c1cc([N+](=O)[O-])ccc1OC(=O)CCNC(C)=O.
What is the InChIKey of [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate?
The InChIKey is QTYPUGBUXXVQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-4-14(20)17(3)12-9-11(18(22)23)5-6-13(12)24-15(21)7-8-16-10(2)19/h5-6,9H,4,7-8H2,1-3H3,(H,16,19).
What are the key properties of [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate?
[2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate has a molecular weight of 337.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(propanoyl)amino]-4-nitrophenyl] 3-acetamidopropanoate is sourced from PubChem (CID 59374931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).