methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate

C13H17N3O5 — CID 59803620

IUPACmethyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
SMILESCOC(=O)CCNCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-21-12(17)6-7-14-8-9-15-13(18)10-2-4-11(5-3-10)16(19)20/h2-5,14H,6-9H2,1H3,(H,15,18)
InChIKeyGZAONWXKDGEZBK-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.48
Rot. Bonds8

About methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate

methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate (PubChem CID 59803620) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
PubChem CID59803620
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Namemethyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
SMILESCOC(=O)CCNCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-21-12(17)6-7-14-8-9-15-13(18)10-2-4-11(5-3-10)16(19)20/h2-5,14H,6-9H2,1H3,(H,15,18)
InChIKeyGZAONWXKDGEZBK-UHFFFAOYSA-N
XLogP0.48
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 54880678
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 7698716
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate?
The IUPAC name of methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate (CID 59803620) is methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate?
The canonical SMILES for methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate is COC(=O)CCNCCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate?
The InChIKey is GZAONWXKDGEZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-12(17)6-7-14-8-9-15-13(18)10-2-4-11(5-3-10)16(19)20/h2-5,14H,6-9H2,1H3,(H,15,18).
What are the key properties of methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate?
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate has a molecular weight of 295.29 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate is sourced from PubChem (CID 59803620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).