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

C14H17N3O6 — CID 52988701

IUPACmethyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O6/c1-9(14(20)23-2)16-12(18)7-8-15-13(19)10-3-5-11(6-4-10)17(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyZKAFUQBDFYTQDH-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.39
Rot. Bonds7

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

methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate (PubChem CID 52988701) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
PubChem CID52988701
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O6/c1-9(14(20)23-2)16-12(18)7-8-15-13(19)10-3-5-11(6-4-10)17(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyZKAFUQBDFYTQDH-UHFFFAOYSA-N
XLogP0.39
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.39
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

2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
4-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414
4-nitro-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 18159360
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid
CID 119252668
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate?
The IUPAC name of methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate (CID 52988701) is methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate.
What is the SMILES notation for methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate?
The canonical SMILES for methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate is COC(=O)C(C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate?
The InChIKey is ZKAFUQBDFYTQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-9(14(20)23-2)16-12(18)7-8-15-13(19)10-3-5-11(6-4-10)17(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate?
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate has a molecular weight of 323.31 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate is sourced from PubChem (CID 52988701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).