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

C14H18N2O5S — CID 119357255

IUPAC4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
SMILESCSc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5S/c1-14(2,7-6-12(17)18)15-13(19)9-4-5-11(22-3)10(8-9)16(20)21/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyGJYYOGDLGMRQNP-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.69
Rot. Bonds7

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

4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid (PubChem CID 119357255) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
PubChem CID119357255
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
SMILESCSc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5S/c1-14(2,7-6-12(17)18)15-13(19)9-4-5-11(22-3)10(8-9)16(20)21/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyGJYYOGDLGMRQNP-UHFFFAOYSA-N
XLogP2.69
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119203738
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 115877899
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid (CID 119357255) is 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid is CSc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is GJYYOGDLGMRQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-14(2,7-6-12(17)18)15-13(19)9-4-5-11(22-3)10(8-9)16(20)21/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid?
4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 326.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 119357255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).