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

C17H23N3O6 — CID 119252668

IUPAC4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H23N3O6/c1-11(2)9-13(17(23)24)10-19-15(21)7-8-18-16(22)12-3-5-14(6-4-12)20(25)26/h3-6,11,13H,7-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyDEIQMIKONFFGCK-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.58
Rot. Bonds10

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

4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid (PubChem CID 119252668) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid
PubChem CID119252668
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H23N3O6/c1-11(2)9-13(17(23)24)10-19-15(21)7-8-18-16(22)12-3-5-14(6-4-12)20(25)26/h3-6,11,13H,7-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)
InChIKeyDEIQMIKONFFGCK-UHFFFAOYSA-N
XLogP1.58
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
4-methyl-2-[[3-(thiophene-3-carbonylamino)propanoylamino]methyl]pentanoic acid
CID 119252831
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
N-[3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-oxopropyl]benzamide
CID 42908904
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
4-methyl-2-[[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]methyl]pentanoic acid
CID 119252743
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 9482968
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid (CID 119252668) is 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid is CC(C)CC(CNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid?
The InChIKey is DEIQMIKONFFGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-11(2)9-13(17(23)24)10-19-15(21)7-8-18-16(22)12-3-5-14(6-4-12)20(25)26/h3-6,11,13H,7-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24).
What are the key properties of 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid?
4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid has a molecular weight of 365.39 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-[(4-nitrobenzoyl)amino]propanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 119252668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).